Startseite Essential oils from Brazilian plants: A literature analysis of anti-inflammatory and antimalarial properties and in silico validation
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Essential oils from Brazilian plants: A literature analysis of anti-inflammatory and antimalarial properties and in silico validation

  • Marcilene Paiva da Silva , Oberdan Oliveira Ferreira , Leonardo Souza Costa , Anderson de Santana Botelho , Karyme do Socorro de Souza Vilhena , Muhammad Zafar , Ravendra Kumar , Suraj N. Mali , Luiza Helena da Silva Martins , Mabrouk Horchani , Hayet Edziri , Jorddy Neves Cruz , Mozaniel Santana de Oliveira EMAIL logo und Eloisa Helena de Andrade Aguiar
Veröffentlicht/Copyright: 24. Juni 2025
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Open Chemistry
Aus der Zeitschrift Open Chemistry Band 23 Heft 1

Abstract

Brazil’s rich biodiversity includes a plethora of native plants that are renowned for their medicinal and aromatic properties, many of which are particularly rich in essential oils (EOs). These plants have demonstrated biological activities, such as anti-inflammatory and antimalarial effects, which render them promising candidates for the treatment of inflammatory diseases and the prevention of malaria. This review presents a comprehensive examination of studies investigating the anti-inflammatory and antiplasmodial activities of EOs derived from Brazilian plants, employing both in vitro and in vivo analytical approaches. The primary objective was to identify and evaluate the potential synergies among the principal constituents of these oils. While there is a greater quantity of literature on anti-inflammatory properties than on antimalarial effects, ongoing research in natural products demonstrates that this field is continuously evolving. Additionally, an in silico analysis was conducted using molecular docking to elucidate the interactions between the promising ligands and target receptors. Docking against plasmepsin 1 and 2 revealed that several compounds, including cyclocolorenone, sesquiphellandrene, and constituents of Guatteria friesiana, exhibited notable binding affinities, surpassing the standard antimalarial drug artemisinin in certain instances. Absorption, distribution, metabolism, and excretion (ADME) profiling using Swiss ADME indicated that these compounds exhibit favorable pharmacokinetic and drug-likeness properties.

Keywords: plant species; essential oils; phytochemical compounds; biological applications

1 Introduction

Essential oils (EOs) are formed by complex mixtures of substances. These oils are biosynthesized in the secondary metabolism of aromatic plants and are found in different parts of plants or different vegetative organs, such as radicles, stems, and leaves [1,2]. The compounds present in EOs are typically of low molecular weight and low or medium polarity. Additionally, these components may possess beneficial biological properties for maintaining human health, as demonstrated by their safety and low toxicity. EOs are formed by a complex mixture of substances, including terpenes, aldehydes, ketones, alcohols, esters, and phenols [3]. These can be extracted by a variety of methods, such as hydrodistillation, steam distillation, or supercritical extraction [4,5,6,7,8]. Moreover, EOs possess intriguing biological properties, including antioxidant, analgesic, anti-inflammatory, and antimalarial characteristics [9,10].

At present, there are examples of the development of drugs derived from medicinal plants that exhibit anti-inflammatory effects and that can be beneficial for the treatment of various conditions related to inflammation. In this context, EOs have been demonstrated to possess anti-inflammatory properties, with chamomile, peppermint, ginger, and other oils representing notable examples [11,12,13]. A number of studies have indicated that natural products extracted from medicinal plants possess significant therapeutic properties and have the potential to be developed into new medicines for serious inflammatory diseases. These medicines are believed to have less aggressive side effects on human health compared to synthetic medicines [14].

The biological properties of EOs may be related to their chemical profile and their different classes of secondary metabolites (Figure 1), such as monoterpenes and sesquiterpenes. These highly active components of EOs exhibit antiplasmodial activity, which is mainly associated with antimalarial activity. It is of significant importance to note that studies have demonstrated that monoterpenes, such as limonene and linalool, and sesquiterpenes, such as farnesol and nerolidol, which are present in EOs derived from various medicinal plants, may serve as crucial targets for the development of novel antimalarial drugs [15,16]. In vitro studies have demonstrated that these constituents exhibit antimalarial activity against Plasmodium falciparum, the protozoan that causes malaria. Malaria is a disease that affects millions of people around the world, particularly in countries with tropical climates [17,18,19]. In this context, the objective of this review was to conduct a systematic analysis of studies that report the effects of EOs and their relationship with their main constituents, focusing on medicinal plants native to the Brazilian region. All data were classified according to the species and EOs of the selected medicinal plants, and each available piece of information was compiled from reliable electronic databases to provide a fundamental knowledge guide for subsequent research and use.

Figure 1 2D structural formula of molecules frequently identified in EOs from different plant species.
Figure 1

2D structural formula of molecules frequently identified in EOs from different plant species.

Furthermore, knowledge about EOs can be strategically integrated into environmental preservation actions, especially when combined with the sustainable exploitation of Brazilian plant biodiversity. Studies such as those by Filardi et al. [20] and Zappi et al. [21] highlight the immense richness and diversity of Brazilian flora, highlighting the need for initiatives that reconcile conservation and responsible use of natural resources. In this context, the chemical characterization and evaluation of the biological activities of EOs represent fundamental steps for the development of pharmacological, cosmetic, and agricultural applications that enhance native flora without promoting its degradation [22].

2 Methods

2.1 Selection of articles

A systematic review was conducted to identify published studies on the anti-inflammatory and antimalarial activities of EOs obtained from medicinal plants in the Brazilian region. Furthermore, the following sections were included: an ethnopharmacological analysis of the species, which presents their importance in traditional medicine; and a chemical composition analysis of the EOs, which can serve as a reference for future uses and research. The following scientific databases were utilized as virtual databases to search for pertinent articles: Google Academic, Science Direct, Portal de Periódicos CAPES, Scopus, SciELO, and Elsevier. The following keywords were used for the research: “medicinal plants,” “essential oils,” “anti-inflammatory activity,” and “antimalarial activity.” To collect data on the chemical composition, biological properties of EOs, and ethnopharmacological use, articles in English, Portuguese, and Spanish were considered. It should be noted that this review does not include theses or doctoral dissertations. Consequently, our focus was on phytochemical and/or in vitro and in vivo studies with the objective of verifying the synergisms between the majority of constituents of the plant species present in the oils under study.

2.2 In silico properties

Molecular docking simulations were carried out by the Auto Dock 4.2 program package [23]. The optimization of all the geometries of ligands was performed by ACD: 3D viewer software (http://www.filefacts.com/acd3d-viewer-freeware-info) and the three-dimensional structure of PDB (PDB: 3QS1) [24] and (PDB: 1LF2) [25] were acquired from the RSCB protein data bank (https://www.rcsb.org/). The missing hydrogens and Gasteiger charges were added to the system during the preparation of the receptor input file and the AutoDock Tools were used to prepare the ligands and protein files (PDBQT). The pre-calculation of the grid maps was performed by Auto Grid to save a lot of time during docking. The docking calculation was carried out by a grid per map with a grid-point spacing of 0.375 A° that was centered on the receptor to determine the binding cavity. Finally, the visualization and analysis of interactions were performed using Discovery Studio 2017R2 (https://www.3dsbiovia.com/products/collaborative-science/biovia-discovery-studio/).

2.3 ADME properties

The pharmacokinetic and druglikeness properties of the most effective predominant constituents of the most bioactive species were estimated by using absorption, distribution, metabolism, and excretion (ADME) descriptors via a Swiss ADME online server (http://www.swissadme.ch/).

3 Ethnopharmacological

The earliest civilizations employed plants as the sole form of treatment for a wide range of ailments, amassing knowledge about the medicinal properties of specific species [26,27]. In certain regions, particularly in rural areas of developing countries, plants continue to be utilized as a primary source for the treatment of certain diseases, with the underlying traditions tracing back to ancestral practices [28]. Ethnopharmacological studies aim to document the natural resources utilized in traditional medicine, with particular attention to the cultural nuances of the communities within the region under investigation [29,30]. This type of research is based on an interdisciplinary approach, with an emphasis on areas such as botany, chemistry, pharmacology, and other disciplines, such as anthropology [31,32].

In Brazil, plants from different biomes are widely used to treat the most diverse diseases (Santos et al. [33]; de Queiroz et al. [34]). In the Amazon region, the vast biodiversity has led to the discovery of a multitude of plants with medicinal properties. Many of these plants have demonstrated intriguing biological properties in laboratory tests [35,36,37]. In general, the use of medicinal species in the Amazon region is part of a tradition that has been passed down orally through generations by native communities [38,39]. Table 1 presents some medicinal uses of native plants in Brazilian biomes.

Table 1

Medicinal uses of native plants in Brazilian biomes

Family Species name Popular name Medicinal uses References
Anacardiaceae Anacardium occidentale L. Caju, cajueiro Diarrhea, stomach pain, wounds [40]
Annonaceae Annona cacans Warm. Coração-de-boi, cortição Laxative [41]
Annona crassiflora Mart. Araticum, araticum-do-mata Rheumatism, diarrhea, syphilis [42]
Annona muricata L. Graviola, areticum Liver disorders, rheumatism, neuralgia, arthritis [43]
Annona tenuiflora Mart. Envira Headaches, dizziness and hypotension [44]
Duguetia furfuracea (A.St.-Hill.) Saff. Pinha-brava, ata-do-campo, marolo, araticum-vermelho Rheumatism [45]
Duguetia pycnastera Sandwith Ata, envira, envira-preta, envira-surucucu Colds, muscle aches, chills, fever [46]
Guatteria schomburgkiana Mart. Embira-preta, embira vermelha Antimalarial agent [47]
Xylopia frutescens Aubl. Embira, semente-de-embira, pau carne Flu, digestive problems, rheumatism [38]
Apiaceae Pimpinella anisum L. Erva doce, aniz Hypertension [48]
Apocynaceae Aspidosperma nitidum Benth. ex. Müll.Arg. Carapanaúba Malaria, rheumatism, diabetes [49]
Asteraceae Acmella oleracea (L.) R.K. Janses Jambu, jambú-açú, agrião-do-Pará Analgesic, anti-inflammatory, anesthetic [50]
Bidens bipinnata L. Picão, beijo-de-moça, carrapicho-de-agulha Antimalarial agent [51]
Bidens pilosa L. Picão, picão-do-campo, picão-preto, erva-picão Diabetes, fever, infections, flu [52]
Chaptalia nutans (L.) Pol. Buglosa, erva-de-sangue, sanguineira, arnica Asthma, urinary and respiratory disorders [53]
Gymnanthemum amygdalinun (Delile) Sch. Bip. ex Walp. Boldo Athymalaric agent, fever [54]
Bignoniaceae Fridericia chica (Bonpl.) L.G. Lohmann Pariri, crajiru, cipó-cruz, cipó-pau Anemia, diarrhea, anti-inflammatory [55]
Monsoa alliacea (Lam.) A.H. Gentry Cipó-d’álho Nausea, flu, fever, cough, rheumatic pain [56]
Cordiaceae Verronia curassavica Jacq. Erva-baleeira, maria-milagrosa Inflammations [57]
Convolvulaceae Ipomoea asarifolia (Desr.) Roem. & Schult. Batata-brava, batatão, salsa-brava, batatarana Dermatitis, scabies, skin ulcers [58]
Euphorbiaceae Croton cajucara Benth. Sacaca, marassacaca Inflammations, gastrointestinal disorders, liver disorders, fever, malaria, diabetes [59]
Croton conduplicatus Kunth Quebra-faca Stomach disorders [60]
Croton matourensis Aubl. Maravuvuia, orelha de burro, dima, sangra-d’água Infections, fractures, colds [61]
Croton. lechleri Müll. Arg. Sangue-de-dragão Arthritis, diarrhea, gastric ulcer, microbial infections, wound healing [62]
Croton palanostigma Klotzsch Marmeleiro, balsa-rana, sangue-de-dragão Wound healing, intestinal inflammation [63]
Jatropha curcas L. Pinhão-branco, pião-branco Tuberculosis [64]
Fabaceae Dipteryx odorata (Aubl.) Forsyth f. Cumaru Rheumatism, anemia, anti-inflammatory, antispasmodic [65]
Inga edulis Mart. Ingá-timbó, ingácipó Inflammations, arthritis, rheumatism [66]
Libidibia ferrea (Mart. ex Tul) L.P. Queiroz Jucá, pau-ferro Anemine, diabetes, diarrhea, gastrointestinal disorders, infections [67]
Schnella splendens (Kunth) Benth. Escada-de-jabuti, escada-de-macaco Infections, inflammations, diabetes [68]
Stryphnodendron adstringens (Mart.) Coville Barbatimão, faveira, casca-da-virgindade, barbatimão-branco Hemorrhages, antiseptic, inflammations, wound healing [69]
Lamiaceae Hyptis crenata Pohl ex Benth. Salva-do-Marajó, hortelã-do-campo, hortelãnzinha Gastrointestinal and respiratory disorders, inflammation, arthritis [70]
Lauraceae Aniba canelilla (Kunth) Mez Canelão, casca preciosa, casca-do-maranhão, folha-preciosa Digestive disorders, respiratory problems, inflammation, pain [71]
Aniba parviflora (Meisn.) Mez Macacaporanga Antidote for snake bites [72]
Licaria puchury-major (Mart.) Kosterm. Puxuri Gastrointestinal problems [73]
Myrtaceae Eugenia florida DC. Pitanga-preta, guamirim Gastrointestinal problems, antipyretic, antihypertensive [74]
Eugenia punicifolia (Kunth) DC. Pedra-ume-caá Diabetes, fever [6]
Eugenia uniflora L. Pitangueira, pitanga Wounds, cough, fever, hypertension [75]
Myrcia bracteata DC. — Dyspepsia [76]
Myrcia sylvatica (G.Mey.) DC. Cumatê-folha-miúda Intestinal disorders [77]
Myrcia guianensis (Aubl.) DC. Guamirim, Guamirim-branco, cambuí Antidote for snake bites [76]
Myrcia paivae O.Berg — Diabetes [78]
Myrciaria tenella (DC.) O.Berg Cambuí, murta-do-campo, vassourinha Teas and leaves used for recovery in the postpartum period [37]
Piperaceae Piper callosum Ruiz & Pav. Elixir-paregórico, pimenta-longa, matricá Gonorrhea, digestive problems, pain [79]
Piper hispidum Sw. Jaborandi Antimalarial [80]
Piper marginatum Jact. Pimenta-do-mato Antidote for snake bites [81]
Poaceae Cymbopogon citratus (DC.) Stapf Capim-santo, capim-cidreira, cidró Hypertension, digestive problems, tranquilizer [82]
Rubiaceae Uncaria tomentosa (Willd. ex Roem. & Schult.) DC. Unha-de-gato, espera-aí Diabetes, cancer, anti-inflammatory [83]
Verbenaceae Lippia alba (Mill.) N.E.Br. ex Britton & P.Wilson Erva-cidreira, cidreira, carmelitana Digestive problems, relaxation [84]
Lippia origanoides Kunth Salva-de-marajó Indigestion, diarrhea, nausea [85]

4 Chemical composition of EOs

The chemical profiles of EOs from the Brazilian biome are diverse and complex. This characteristic is linked to several factors that can be biotic and abiotic, such as rainfall, luminosity, and plant habitat. Additionally, the different types of mechanical processes for extracting these oils, as well as the type of area of the plant (leaf, stem, buds, flowers, fruits, and seeds) contribute to this variability [86].

In the context of the regions of Brazil, the chemical profiles of the EOs of some aromatic plants exhibit differences. This is evidenced by studies conducted in the North Region by researchers who have identified the sesquiterpene (E)-caryophyllene as the majority component found in EOs of Annona exsucca [87], Copaifera duckei [88], Cymbopogon martii [88], Copaifera reticulata [88], Eugenia patrisii [89]), Myrcia eximia [90], Piper hispidum [91], and Psidium myrsinites [92].

In the Northeast region, the chemical profile of EOs from Vanillosmopsis arborea (Asteraceae), Lippia sidoides (Verbanaceae), and Croton zehntneri (Euphorbiaceae) was characterized respectively by α-bisabolol, thymol and estragole [93]. Another study carried out in that region demonstrated the strong presence of the sesquiterpenes β-caryophyllene, α-humulene, germacrene B, and caryophyllene oxide, in the EO obtained in different phenological phases of Copaifera langsdorffii (Fabaceae) [94].

A study conducted in the Southeast region revealed a high degree of variability in the chemical composition of EOs, as observed in the research by Perigo et al. [95], A number of aromatic plants were collected in the São Paulo region, which is situated within the Atlantic Forest biome. In this study, the monoterpenes α-phellandrene; α-pinene and β-phellandrene were the main compounds in the EO of Schinus terebinthifolius (Anacardiaceae). The sesquiterpene compounds bicyclogermacrene; germacrene D, and trans-caryophyllene were the majority of the EO of Annona dioica (Annonaceae).

Studies with EOs in the Atlantic Forest located in the State of Paraná (South region) have demonstrated the presence of the majority of α and β-pinene, d-limonene, O-cymene, β and γ-elemene, β-caryophyllene, and curzerene in the oils volatiles from aromatic species of Myrcia oblongata (Myrtaceae), Myrcianthes gigantea (Myrtaceae), Myrciaria tenella (Myrtaceae), and Eugenia uniflora (Myrtaceae) [96]. In Rio Grande do Sul-Brazil, the sesquiterpenes bicyclogermacrene, trans-cadin-1,4-diene, β-caryophyllene, and germacrene were predominant in the EO of Baccharis vulneraria (Asteraceae) [97]. The chemical profiles of EOs derived from aromatic plants native to distinct regions of Brazil exhibit notable differences, which have been shown to influence their biological activities. These activities include defense against herbivores and pathogens, interactions with pollinators, defense against fungi, signaling, and protection against abiotic stresses [98].

5 Anti-inflammatory activity of EOs

The chemical diversity of Brazilian plant species reveals vast therapeutic potential, especially with regard to anti-inflammatory activity. Studies with EOs extracted from leaves and bark of plants from different regions of Brazil demonstrate that natural compounds, especially terpenoids such as β-caryophyllene, 1,8-cineole, limonene, viridiflorol, bicyclogermacrene, and camphor, are directly related to the inhibition of inflammatory processes in in vivo models. β-caryophyllene, for example, present in species such as Allophylus edulis, Croton campestris, Psidium cattleyanum, and Baccharis dracunculifolia, acts as a selective agonist of the cannabinoid receptor type 2 (CB2), which explains its action in modulating the inflammatory response. 1,8-Cineole, found in Croton rhamnifolioides, Hyptis crenata, and Ocimum kilimandscharicum, has a recognized ability to reduce edema and leukocyte migration. Other compounds such as germacrene D, eudesmol, and viridiflorol also contributed significantly to the observed effects, often by synergistic action between the constituents of the EO, as seen in Amburana cearenses. The recurrence of these bioactive substances in different botanical families, such as Lamiaceae, Euphorbiaceae, Myrtaceae, and Piperaceae, shows that the anti-inflammatory activity is widely distributed among distinct taxonomic groups, highlighting the immense potential of the Brazilian flora as a source of new potential therapeutic agents (Table 3). These data reinforce the importance of further investigations for the isolation and characterization of the responsible compounds, with a view to developing effective and safe phytotherapeutics in the treatment of inflammatory diseases.

The scientific study of EOs derived from medicinal plants has been a subject of interest. A number of plants contain therapeutic properties in their EOs, which can have a range of biological activities. These include antimicrobial properties, as well as anticancer and anti-inflammatory activities [99]. Moreover, the bioactive constituents of certain plants exhibit their effects in species belonging to the Brazilian flora, due to the country’s high level of biodiversity [100,101].

Inflammation can result in a number of diseases, including bacterial and viral infections, which are initiated by complex immunological processes that occur as a defense response when an organism is attacked. These diseases are typically treated with synthetic drugs, which can have a number of adverse effects [102]. Consequently, the discovery of novel natural products, such as anti-inflammatory agents, remains a subject of significant interest. In this context, plants used in folk medicine represent an excellent avenue for research due to their potential for natural medicine and the development of effective formulations based on active extracts with minimal side effects [103,104].

The beneficial effects of medicinal plants on human health are attributed to their secondary metabolites, such as polyphenols, which possess antioxidant and anti-inflammatory properties [14,105] The EO of the species A. edulis of the Sapindaceae family was demonstrated to inhibit the inflammatory process in experimental rat models, the observed activity was attributed to the 30.88% of the viridiflorol compound present in the EO composition [105].

Ramos et al. [106] analyzed the effects of Croton argyrophyllus K. EO on carrageenan-induced paw edema and peritonitis. This anti-inflammatory activity was probably due to the inhibition of the inflammatory process by the main components biciclogermacrene (14.60%) and spatulenol (8.27%) present in the composition of the oil, as well as its antioxidant capacity, which may also be responsible for its anti-inflammatory effects.

Therefore, EOs have been used for many years in folk medicine and the biological properties of several medicinal plants have been studied and proven by several studies in their use in the treatment of pain and inflammation. Therefore, Table 2 presents some species of medicinal plants from the Brazilian region that have been studied for the presence of anti-inflammatory activity in their composition.

Table 2

Anti-inflammatory activity of EOs from medicinal plants from the Brazilian region

Species Collection site Plant part Compounds Anti-inflammatory activity References
Allophylus edulis (Sapindaceae) Dourados, Mato Grosso do Sul, Brazil Leaves Caryophyllene oxide α-zingiberene (in vivo): In this study, the plant presents a promising source of secondary metabolites with potential use in the treatment of pain and inflammation [107]
Allophylus edulis (Sapindaceae) Dourados, Mato Grosso do Sul, Brazil Leaves Viridiflorol (in vivo): The EO significantly reduced edema and inflammatory processes induced by zymosan and carrageenan, TNF-α and DOPA [108]
Amburana cearenses (Fabaceae) Lagoa Grande, Pernambuco, Brazil Leaves Germacrene B (in vivo): The data obtained confirmed the anti-inflammatory properties attributed to the synergistic effect of the chemical constituents of the EO, significantly reducing inflammatory processes [109]
Baccharis dracunculifolia (Asteraceae) Santa Helena, Paraná, Brazil Leaves Limonene, β-caryophyllene, bicyclogermacrene, and nerolidol (in vivo): The EO obtained exhibits notable topical anti-inflammatory properties, by reducing the formation of edema in inflamed skin tissue [110]
Baccharis punctulata (Asteraceae) Santa Helena, Paraná, Brazil Leaves δ-Elemene, germacrene D, bicyclogermacrene, β-farnesene, and β-elemene (in vivo): The results suggest that the observed anti-inflammatory activity may be associated with the chemical composition of the extract, due to the inhibition of edema induced by TPA (12-O-tetradecanoylphorbol-13-acetate) [111]
Croton campestris (Euphorbiaceae) Cariri, Ceará, Brazil Leaves β-caryophyllene (in vivo): The mechanisms of action in association with 1,8-cineole involved in the anti-inflammatory effect of the tested substances inhibited inflammatory processes [112]
Croton cordiifolius (Euphorbiaceae) Salgueiro, Pernambuco, Brazil Stem bark Alkaloids, mono- and sesquiterpenes, flavonoids, phenylpropanoids, triterpenes, steroids, and coumarins (in vivo): C. cordiifolius can interfere with the metabolism of inflammatory mediators and may be responsible for its anti-inflammatory effects [113]
Croton rhamnifolioides (Euphorbiaceae) Aiuaba, Ceará, Brazil Leaves 1,8-Cineol (eucalyptol) (in vivo): The results suggest a potential anti-inflammatory agent for diseases related to inflammatory processes [114]
Duguetia furfuracea (Annonaceae) Bom Despacho, Minas Gerais, Brazil Stem bark (E)-Asarona, bicyclogermacreno, 2,4,5-trimethoxytyreno, α-gurjuneno, cypereno, and (e)-caryophileno (in vivo): The mechanisms of anti-inflammatory activity are related to the inhibition of paw edema, the recruitment of polymorphonuclear leukocytes [115]
Eugenia stipitate (Myrtaceae) Exu, Pernambuco, Brazil Leaves Guaiol, transcaryophyllene, β-eudesmol, and γ-eudesmol (in vivo): The extract promoted a significant reduction in edema, reduction of total leukocytes and neutrophils, and was also able to inhibit protein denaturation, suggesting it as a promising source of natural anti-inflammatory constituent [116]
Eugenia uniflora (Myrtaceae) Belém, Pará, Brazil Leaves Curzerene (in vivo): The EO, rich in curzerene, showed an anti-inflammatory effect that may be related to the production of inflammatory mediators [117]
Hyptis crenata (Lamiaceae) Salvaterra, Pará, Brazil Leaves Monoterpenes: 1,8-cineole, α-pinene, camphor, and β-pinene (in vivo): The EO showed significant anti-inflammatory activity, as its administration produced significant inhibition of the inflammatory process [118]
Myrcia ovata (Myrtaceae) Guaramiranga, Ceará, Brazil Leaves Geranial monoterpene (in vivo): The EO showed a significant anti-inflammatory effect in tests of acute pain and acute inflammation orally [119]
Ocimum basilicum (Lamiaceae) Cariri, Ceará, Brazil Leaves Estragol (in vivo): The results showed efficacy in reducing edema induced by histamine and arachidonic acid, reducing the chronic inflammatory process, demonstrating an effect on anti-inflammatory activity [120]
Ocimum kilimandscharicum (Lamiaceae) Dourados, Mato Grosso do Sul, Brazil Leaves Monoterpenes: camphor, 1,8-cineol, and limonene (in vivo): The study demonstrated the anti-inflammatory potential of the EO, an effect that can be attributed to the presence of the main compounds present in the oil [121]
Isolation of camphor from EO (in vivo): Research has shown that the oil acts as a drug against carrageenan-induced pain and edema [122]
Ocimum selloi (Lamiaceae) Dourados, Mato Grosso do Sul, Brazil Leaves E-Anethole and methyl chavicol (in vivo): O. selloi EO showed relevance in reducing carrageenan-induced edema [123]
Piper glabratum (Piperaceae) Dourados, Mato Grosso do Sul, Brazil Leaves β-Pinene, longiborneol, α-pinene, caryophyllene, viridiflorene, β-copaene, and β-damascenone (in vivo): The EO showed anti-inflammatory activities without causing acute or subacute toxicity, however, studies must be carried out to evaluate and identify the compound responsible for the anti-inflammatory activity [124]
Piper vicosanum (Piperaceae) Dourados, Mato Grosso do Sul, Brazil Leaves ϒ-Elemene, α-alasquene, and limonene (in vivo): The EO showed anti-inflammatory activity that may be associated with the presence of the compounds identified in this study [125]
Psidium cattleyanum (Myrtaceae) Pernambuco, Brazil Leaves β-Caryophyllene and α-caryophyllene (in vivo): The oil showed significant inhibition in reducing acute inflammation, resulting in a promising natural source in this process [126]
Psidium guineense (Myrtaceae) Dourados, Mato Grosso do Sul, Brazil Leaves Spatulenol (in vivo): The EO has potential anti-inflammatory activity, due to the significant inhibition of inflammatory processes induced by carrageenan [127]

6 Antimalarial activity of EOs

Malaria is a serious infectious disease caused by protozoa of the genus Plasmodium that is predominant in tropical and subtropical areas of Africa, Asia, and South America and is transmitted mainly through the bites of mosquitoes of the genus Anopheles [18,19]. There are several types of disease, each caused by different species of Plasmodium. In humans, for example, it can be caused by the protozoa P. falciparum, P. vivax, P. malariae, P. ovale, and P. knowlesi [128,129].

P. falciparum causes the most serious form of the disease that can lead to serious complications or even death, being the main cause of malaria-related deaths worldwide, and symptoms can be severe and include fever, chills, pain, head, arthralgia, abdominal pain, pallor, jaundice and oliguria [130]. P. vivax causes a less lethal type of malaria than that caused by P. falciparum; however, it can cause recurrences of the disease due to the parasite’s ability to remain latent in the liver and the symptoms are similar, but generally less severe [131,132]. Other types of malaria, such as those caused by P. malariae, P. ovale, and P. knowlesi, are less common but can cause milder, chronic, and prolonged symptoms [128,133,134,135].

It is important to note that malaria symptoms can vary depending on the type of Plasmodium involved, the individual’s health, and other factors. It is a serious disease and can cause serious complications if not treated properly and early diagnosis and treatment are essential to reduce the impact of the disease and prevent serious complications [136,137]. The use of antimalarial drugs, such as chloroquine, is necessary to treat the disease, but Plasmodium drug resistance has become an increasingly significant problem [138,139]. Therefore, new alternatives for treating the disease have been studied.

The Brazilian Amazon region, for example, is known for its unique biodiversity and rich natural resources, including a variety of plants with potential antimalarial activity [140,141,142]. In this sense, EOs derived from various Brazilian plant species have demonstrated potential antimalarial activity, particularly against P. falciparum, as evidenced by their IC50 values in several in vitro studies. Among the most promising is Guatteria friesiana, whose EO exhibited a potent IC50 of 0.53 μg/mL, attributed to high concentrations of the oxygenated sesquiterpenes β-eudesmol, γ-eudesmol, and α-eudesmol. Similarly, oils rich in α-pinene, such as those from Cyperus articulatus (IC50 ranging from 1.21 to 2.30 μg/mL) and C. reticulata (IC50 between 1.66 and 2.54 μg/mL), demonstrated strong antimalarial effects. Piper lucaeanum, characterized by compounds like α-pinene, α-zingiberene, and β-sesquiphellandrene, also showed significant activity with an IC₅₀ of 2.65 μg/mL. In contrast, Vanillosmopsis arborea, dominated by α-bisabolol (80.43%), exhibited moderate activity (IC50 of 7.00 μg/mL), highlighting the potential of monocyclic sesquiterpenes. Other species such as C. zehntneri and Lippia sidoides, which contain estragole and thymol respectively, showed less pronounced activity (IC₅₀ between 10 and 15 μg/mL), suggesting weaker interactions with the parasite’s biological targets. Several Baccharis species also demonstrated relevant activity, although their IC₅₀ values varied widely (from 10 to over 30 μg/mL), likely due to their diverse chemical profiles, which include spathulenol, limonene, α- and β-pinene, and α-bisabolol. The observed variability in antimalarial potential is closely linked to the EOs’ chemical compositions, emphasizing the role of both major and minor compounds and their synergistic interactions (Table 4). Overall, these findings underscore the potential of native Brazilian flora as valuable sources of bioactive molecules for the development of novel antimalarial agents, especially in the context of increasing resistance to conventional treatments. Table 3 presents some studies of antimalarial activity against P. falciparum.

Table 3

EOs from species found in Brazil with antimalarial activity

Species Part of the plant Major compounds IC50 (μg/mL) References
Guatteria friesiana Leaves β-Eudesmol (51.92 ± 9.15%), γ-eudesmol (18.91 ± 5.41%), and α-eudesmol (12.56 ± 2.80%) 0.53 ± 0.10 [143]
Guatteria pogonopus Spathulenol (24.80 ± 11.38%), γ-amorphen (14.72 ± 3.37%), and germacrene D (11.75 ± 6.33%) 6.80 ± 1.70
Virola surinamensis Leaves α-Pinene (49.7%), myrcene (16.2%), and terpinolene (9.9%) <100 [144]
Cyperus articulatus Rhizomes Mustakone (9.91%), cyclocolorenone (7.42%), and α-pinene (5.37%) 1.21 and 2.30 [145]
Copaifera reticulata Oleoresin β-Caryophyllene (41.7%) and β-bisabolene (18.6%) 1.66 and 2.54 [17]
Vanillosmopsis arborea Shredded stem α-Bisabolol (80.43%) 7.00  ±  3.50 [93]
Lippia sidoides Dry leaves Thymol (84.87%) 10.50  ±  2.80
Croton zehntneri Fresh leaves Estragole (76.80%) 15.20  ±  3.30
Baccharis microdonta Aerial parts Spathulenol (24.19–22.74%) and kongol (22.22–20.09%) 14.75 ± 3.80 and 23.93 ± 4.64 [146]
Baccharis pauciflosculosa Limonene (18.77–14.99%), β-pinene (18.33–16.50%), spathulenol (12.18–9.53%), and α-pinene (10.4–9.44%) 10.90 ± 0.98 and 14.20 ± 1.08
Baccharis punctulata α-Bisabolol (23.63–20.72%), limonene (11.35–9.77%), and spathulenol (11.66–9.96%) 17.26 ± 0.83 and 19.73 ± 4.11
Baccharis reticularioides α-Pinene (24.78–24.50%) 20.32 ± 4.37 and 34.35 ± 10.15
Baccharis sphenophylla β-Pinene (15.24–13.17%), spathulenol (14.92–13.15%), limonene (14.33–11.81%), and α-pinene (10.74–8.04%) 27.58 ± 1.64 and 32.53 ± 16.50
Baccharis dracunculifolia Leaves (E)-Nerolidol (33.51 ± 3.35%) and spathulenol (16.24 ± 2.29%) NA [147]
Baccharis parvidentata NM Sabinene (15.2%), β-pinene (9.2%), δ-3-carene (5.7%), and himachalol (10.3%) 3.00 [148]
Lippia origanoides (E)-Methyl cinnamate (40.0%), hedycaryol (8.0%), β-eudesmol (7.3%), and α-eudesmol (7.6%) 14.40
Piper lucaeanum Leaves α-Pinene (30.0%), α-zingiberene (30.4%), β-sesquiphelandrene (11.1%), and β-bisabolene (8.9%) 2.65 [149]
Piper claussenianum Inflorescences Linalool (56.5%) and nerolidol (23.7%) 7.90

NA = not active; NM = not mentioned. IC50 in P. falciparum.

EOs from the leaves of the species G. friesiana and Guatteria pogonopus (Annonaceae) which, in a study carried out by [143] with plants collected in the city of Manaus, Amazonas, showed activity against P. falciparum with IC50 values of 0.53 ± 0.1 and 6.8 ± 1.7 μg/mL, respectively. In this same study, EOs also showed low cytotoxicity against mammalian cells with CC50 values of 37.7 ± 3.6 μg/mL for G. friesiana and greater than 100 μg/mL for G. pogonopus, indicating selectivity against Plasmodium. Regarding chemical composition, the EO of G. friesiana had as its main constituents the compounds β-eudesmol (51.92 ± 9.15%), γ-eudesmol (18.91 ± 5.41%), and α-eudesmol (12.56 ± 2.80%) and the EO of G. pogonopus the compounds spathulenol (24.80 ± 11.38%), γ-amorphen (14.72 ± 3.37%), and germacrene D (11.75 ± 6.33%) [143].

In a study carried out by [144], the EO from the leaves of Virola surinamensis (Myristicaceae) collected on Combú Island near Belém, Pará, showed 100% inhibition against the development of young trophozoites to the schizont stage at a concentration of 100 μg/mL after 48 h, while treatment with concentrations of 10 and 1 μg/mL caused inhibition of 42 and 10%, respectively. These data corroborate the data collected by the authors about the ethnopharmacological uses observed among the Waiãpi Indians, which described the antimalarial activity of the species. The compounds α-pinene (49.7%), myrcene (16.2%), and terpinolene (9.9%) were identified as the main components of the EO.

Another study carried out by [145] aimed to confirm the antimalarial potential of the EO obtained from C. articulatus rhizomes through in vitro and in vivo tests. In the study, the EO showed high antimalarial potential (IC50 < 10 µg/mL) against two strains of P. falciparum tested, with IC50 values of 1.21 µg/mL for W2 (chloroquine-resistant) and 2.30 µg/mL for 3D7 (chloroquine-sensitive) in in vitro tests. In the in vivo study, there was a significant reduction in parasitemia induced by Plasmodium berghei and a reduction in anemia caused by an infection in mice treated with the EO. The compounds mustakone (9.91%), cyclocolorenone (7.42%), and α-pinene (5.37%) were the major components of the oil.

De Souza et al. [150] carried out studies with oil resin from C. reticulata Ducke (Fabaceae) collected from the Tapajós National Forest – FLONA. In in vitro assays, the oil was active against two strains of P. falciparum, with IC50 values of 1.66 µg/mL for W2 (chloroquine-resistant) and 2.54 µg/mL for 3D7 (chloroquine-sensitive). The oil was also able to reduce the parasitemia of mice infected with P. berghei in in vivo assays and showed low cytotoxicity in relation to the human fibroblast cell line Wi 26VA-4, confirming the antimalarial potential of the oil. The major compounds in C. reticulata oil were the sesquiterpenes β-caryophyllene (41.7%) and β-bisabolene (18.6%).

EOs from the species V. arborea (Asteraceae), L. sidoides (Verbenaceae), and C. zehntneri (Euphorbiaceae), medicinal plants found in the Brazilian Northeast, demonstrated antimalarial activity evaluated in in vitro and in vivo assays [93]. The EO from the shredded stem of V. arborea presented an IC50 of 7.00  ±  3.50 µg/mL against the P. falciparum K1 strain, while those obtained from the dry leaves of L. sidoides and fresh leaves of C. zehntneri presented an IC50 of 10.50  ±  2.80 and 15.20  ±  3.30 µg/mL, respectively. In in vivo assays, the EO of V. arborea was only partially active via the subcutaneous route (inhibited by 33 to 47%), whereas the EO of L. sidoides and C. zehntneri were active only orally (by gavage) and inhibited partially the growth of P. berghei (43 to 55%). The three oils evaluated showed low toxicity with a lethal dose capable of inhibiting 50% of the growth of HeLa cell line and mice macrophage above 340 µg/mL in in vitro tests, while in acute toxicity tests the results were low and moderate. The compounds α-bisabolol (80.43%), thymol (84.87%), and estragole (76.80%) were the major components of the EOs of V. arborea, L. sidoides, and C. zehntneri, respectively.

The aerial parts of five species of Baccharis (Asteraceae), Baccharis microdonta, Baccharis pauciflosculosa, Baccharis punctulata, Baccharis reticularioides, and Baccharis sphenophylla, collected in Southern Brazil had their antimalarial activity investigated in in vitro assays against chloroquine-sensitive (D6) and chloroquine-resistant (W2) strains of P. falciparum [146]. The oils were active against the two strains evaluated, with IC50 values varying between 10.90 and 27.58 µg/mL against the D6 strain and 14.20 and 34.35 µg/mL against the W2 strain. Only the EOs of B. microdonta and B. punctulata showed toxicity to Vero cells, with LC50 of 35.80 ± 7.29 and 37.81 ± 6.36 µg/mL, respectively. The oils were characterized as being mainly composed of monoterpenoids and sesquiterpenoids, such as α-pinene, β-pinene, limonene, spathulenol, kongol, and α-bisabolol.

The antiplasmodial activity of the EO from the leaves of B. dracunculifolia was also evaluated [147]. Leaf samples collected in Franca, São Paulo State, were subjected to hydrodistillation to extract the oil whose antimalarial activity was evaluated against two strains of P. falciparum: chloroquine-sensitive (D6) and chloroquine-resistant (W2). However, the oil composed mainly of (E)-nerolidol (33.51 ± 3.35%) and spathulenol (16.24 ± 2.29%), was not active against any of the strains evaluated, nor toxic against Vero cells.

The EOs of the species Baccharis parvidentata and Lippia origanoides had their activity against P. falciparum and cytotoxicity against MCF-10A (normal breast cells) evaluated by [148]. The EO of B. parvidentata presented an IC50 of 3.0 µg/mL, while the oil of L. origanoides was less active with an IC50 value of 14.4 µg/mL. Regarding cytotoxicity, the EO of B. parvidentata was more toxic than the EO of L. origanoides with CC50 values of 15.4 and 29.9 µg/mL, respectively. The compounds sabinene (15.2%), β-pinene (9.2%), δ-3-Carene (5.7%), and himachalol (10.3%) were the major components of the EO of B. parvidentata and (E)-methyl cinnamate (40.0%), hedycaryol (8.0%), β-eudesmol (7.3%), and α-eudesmol (7.6%), the main constituents of the EO of L. origanoides.

The Piper genus was also evaluated for antimalarial activity. [149] investigated inhibition against the P. falciparum chloroquine-resistant (W2) strain by EOs from P. lucaeanum leaves and Piper claussenianum inflorescences collected in the Rain Forest of Espírito Santo and Rio de Janeiro States. Both oils were active against the protozoan with IC50 values of 2.65 µg/mL for P. lucaeanum and 7.90 µg/mL for P. claussenianum. The major constituents found in the EO of P. lucaeanum leaves were α-pinene (30.0%), α-zingiberene (30.4%), β-sesquiphelandrene (11.1%) and β-bisabolene (8.9%), while for the EO of inflorescences of P. claussenianum, nerolidol (23.7%) and linalool (56.5%) were the majority.

Although there are few studies related to the antimalarial activity of EOs from species from the Brazilian region, many of these oils have in their composition substances, such as eugenol, nerolidol, spathulenol, (E)-caryophyllene, and linalool, which have already been studied in isolation or are part of the compounds majority of oils that have already shown activity against Plasmodum [151,152,153,154]. These studies suggest a promising potential for the use of EOs from the Brazilian Amazon as a source of antimalarial compounds that has still been little explored. Therefore, further investigations are needed to fully understand the mechanisms of action of these oils, their effectiveness and safety, as well as to develop practical and accessible forms of application to combat malaria.

7 In silico study

7.1 Molecular docking studies

To validate the docking protocol, the co-crystallized ligand (green) was displayed in the enzyme and two examples of docked molecules (the reference in cyan color and β-eudesmol in purple) were inserted into their docking positions to highlight the exact location in the receptor active site. Figure 2(a) and (b) shows the minimum root mean square deviation between the co-complexed molecule and the docked ligand in each case.

Figure 2 3D model of the co-crystallized ligand (green color) and the docked compounds (the reference in cyan color and β-eudesmol in purple) in the binding cavity of plasmepsin 1(PDB ID: 3QS1) (a) and plasmepsin 2 (PDB ID: 1 LF2) (b).
Figure 2

3D model of the co-crystallized ligand (green color) and the docked compounds (the reference in cyan color and β-eudesmol in purple) in the binding cavity of plasmepsin 1(PDB ID: 3QS1) (a) and plasmepsin 2 (PDB ID: 1 LF2) (b).

Ligand-based molecular docking is a computational technique that can be used, among other methods, as a starting point for understanding the targeted mechanism of action of a given tested molecule. Molecular docking studies were used to determine the types of interactions established between the promising docked ligands and the target receptor’s binding site. In this sense, we performed the in silico docking against the binding cavities of aspartic protease plasmepsin 1 (PDB ID: 3QS1) and plasmepsin 2 (PDB ID: 1LF2) (Figure 3). The choice of these targets is based on their importance mentioned in many works of literature [155,156,157,158,159]. This modeling method was carried out to evaluate the antimalarial potentials of the predominant constituents of some species. For comparative purposes, this study was carried out by modeling these ligands in addition to a standard antimalarial drug (artemisinin).

Figure 3 Identified active site of receptors: Plasmepsin 1 (PDB ID: 3QS1) and plasmepsin 2 (PDB ID: 1LF2).
Figure 3

Identified active site of receptors: Plasmepsin 1 (PDB ID: 3QS1) and plasmepsin 2 (PDB ID: 1LF2).

7.2 Molecular docking study against plasmepsin 1 (PDB ID: 3QS1)

Table 4 shows that among all docked molecules, five showed a greater potential than the reference (−6.8 kcal/mol). Indeed, the ligand cyclocolorenone (−7.1 kcal/mol) has the best in silico results by comparison with its analogs, this compound is involved in a conventional hydrogen bond with Ser77 in addition to several hydrophobic interactions as Alkyl/Pi-Alkyl contacts with amino acid sequence: Val12, Met13, Ile30, Phe109, Ala111, Phe117, and Ile120. On the other hand, G. friesiana has two among the most effective ligands (−7.0 kcal/mol): β-eudesmol and α-eudesmol. This result is in agreement with the in vitro test which showed that this species has the most effective antimalarial potential. These two ligands showed the same interactions with almost the same residues especially the formation of a H-bond with Asp32. β-Eudesmol is involved in Alkyl/Pi-Alkyl contacts with Ile30, Phe109, Ala111, Phe117, and Ile120 while α-eudesmol formed the same type of interaction with residues: Met13, Ile30, Phe109, Phe117, and Ile120. Among the two major compounds of C. reticulata, β-caryophyllene by showing some Alkyl/Pi-Alkyl interactions with Met13, Ile30, Phe109, Ala111, and Phe117, was found to be the third most bioactive ligand. By displaying the same docking score (−6.9 kcal/mol), sesquiphelandrene exhibited some interesting interactions as: Pi-Sigma with Tyr75 and Alkyl/Pi-Alkyl with Ile30, Val76, and Phe117 (Figure 4).

Table 4

Binding energy of the docked compounds in the binding cavity of plasmepsin 1 (PDB ID: 3QS1)

Species Ligand Binding energy (kcal/mol)
Guatteria friesiana β-Eudesmol −7.0
γ-Eudesmol −6.8
α-Eudesmol −7.0
Cyperus articulatus Mustakone −6.5
Cyclocolorenone −7.1
α-Pinene −5.6
Copaifera reticulate β-Caryophyllene −6.9
β-Bisabolene −6.6
Baccharis parvidentata Sabinene −5.2
β-Pinene −5.3
δ-3-Carene −5.7
himachalol −6.6
Piper lucaeanum α-Pinene −5.6
α-Zingiberene −6.7
Sesquiphelandrene −6.9
β-Bisabolene −6.6
Artemisinin (standard antimalarial dug) −6.8
Figure 4 2D model of different interactions formed of all docked ligands against plasmepsin 1 (PDB ID: 3QS1).
Figure 4

2D model of different interactions formed of all docked ligands against plasmepsin 1 (PDB ID: 3QS1).

7.3 Molecular docking study against plasmepsin 2 (PDB ID: 1LF2)

As the tabulated data display, against plasmepsin 2, compared to the tested standard antimalarial drug “artemisinin,” Cyclocolorenone and Sesquiphelandrene were considered the most efficient ligands. Indeed, despite that Sesquiphelandrene showed only hydrophobic interactions with Met15, Ile32, Tyr77, Val78, and Phe120, this ligand has the same docking score as Cyclocolorenone which is involved in H-bond with Tyr192 via its carbonyl function besides to Alkyl/Pi-Alkyl contacts with residues: Tyr77, Val78, Ile123, and Ile300, respectively. Then, the three most predominant constituents of G. friesiana, β-eudesmol, γ-eudesmol, and α-eudesmol showed the second most interesting score (−6.4 kcal/mol). As detailed in Figure 5, these docked phytocompounds are involved in interesting interactions especially the formation of H-bonds by their hydroxy group with Asp34, Asp214, and Gly216 respectively. The same docking score was observed with the two major compounds of C. reticulata. The antimalarial potential of β-caryophyllene and β-bisabolene is perceptible through their hydrophobic interactions formed as detailed in Figure 5.

Figure 5 2D model of different interactions formed of all docked ligands against plasmepsin 2 (PDB ID: 1LF2).
Figure 5

2D model of different interactions formed of all docked ligands against plasmepsin 2 (PDB ID: 1LF2).

The data presented compare the binding energy of different ligands from different plant species with artemisinin, a standard antimalarial drug shown in Table 5. In G. friesiana, the compounds β-eudesmol, γ-eudesmol, and α-eudesmol presented the same binding energy of −6.4 kcal/mol, suggesting similar affinities with the molecular target studied, indicating a significant bioactive potential. C. articulatus showed a variation in the affinity of its compounds, with cyclocolorenone presenting a more negative binding energy (−6.5 kcal/mol) and therefore a stronger affinity, while α-pinene presented a lower affinity (−5.3 kcal/mol). On the other hand, C. reticulata presented β-caryophyllene and β-bisabolene with the same binding energy of −6.4 kcal/mol, indicating a potential efficacy comparable to that of G. friesiana. In B. parvidentata, the compounds varied in their binding energies, with himachalol (−5.8 kcal/mol) showing a relatively stronger interaction than the other compounds of the same species, such as sabinene and β-pinene (−5.3 kcal/mol). Finally, P. lucaeanum presented a range of binding energies, with sesquiphelandrene standing out as having the lowest binding energy (−6.5 kcal/mol), suggesting a high affinity with the target. Compared to artemisinin, which has a binding energy of −6.3 kcal/mol, some compounds, such as cyclocolorenone and sesquiphelandrene, showed slightly higher affinities, indicating that they may be promising candidates for antimalarial studies or other therapeutic applications.

Table 5

Binding energy of the docked compounds in the binding cavity of plasmepsin 2 (PDB ID: 1LF2)

Species Ligand Binding energy (kcal/mol)
Guatteria friesiana β-Eudesmol −6.4
γ-Eudesmol −6.4
α-Eudesmol −6.4
Cyperus articulatus Mustakone −6.0
Cyclocolorenone −6.5
α-Pinene −5.3
Copaifera reticulata β-Caryophyllene −6.4
β-Bisabolene −6.4
Baccharis parvidentata Sabinene −5.3
β-Pinene −5.3
δ-3-Carene −5.4
Himachalol −5.8
Piper lucaeanum α-Pinene −5.3
α-Zingiberene −6.2
Sesquiphelandrene −6.5
β-Bisabolene −6.4
Artemisinin(standard antimalarial dug) −6.3

7.4 Predictive ADME analysis

The reported in silico methods highlighted the importance of predictive ADME analysis in evaluating EO-derived compounds for potential drug-likeness [160,161,162,163]. As part of virtual screening strategies, ADME prediction serves as a crucial step in filtering and prioritizing bioactive molecules from large chemical libraries. In this study, the pharmacokinetic and drug-likeness properties of selected phytocompounds were assessed using Swiss ADME (http://www.swissadme.ch/), focusing on essential parameters such as GI absorption, blood–brain barrier (BBB) permeability, cytochrome P450 (CYP) enzyme inhibition, and physicochemical properties. As shown in Table 6, all tested molecules complied with Lipinski’s rule of five and presented bioavailability scores of 0.55. In addition, their consensus Log Po/w values ranged from 3.36 to 4.83, indicating appropriate lipophilicity, and their TPSA values were below 30 Ų (for compounds A–D), which is favorable for membrane permeability and central nervous system activity.

Table 6

Physicochemical properties, pharmacokinetics, druglikeness, and lipophilicity of four selected compounds, according to Swiss ADME software

Entry A B C D E F G
Gastrointestinal (GI) absorption High High High High Low Low Low
BBB permeant Yes Yes Yes Yes No No No
P-gp substrate No No No No No No No
CYP1A2 inhibitor No No No No No No No
CYP2C19 inhibitor No No No Yes Yes No Yes
CYP2C9 inhibitor Yes No No No Yes Yes Yes
CYP2D6 inhibitor No No No No No No No
CYP3A4 inhibitor No No No No No No No
Log Kp (cm/s)a −5.00 −5.25 −5.17 −5.37 −4.44 −2.98 −3.71
Lipinski Yes Yes Yes Yes Yes Yes Yes
TPSA (Å2) 20.23 20.23 20.23 17.07 0.00 0.00 0.00
Consensus Log Po/w 3.60 3.60 3.51 3.36 4.24 4.83 4.56
Bioavailability score 0.55 0.55 0.55 0.55 0.55 0.55 0.55

A skin permeabilit, A: β-eudesmol, B: γ-eudesmol, C: α-eudesmol, D: Cyclocolorenone, E: β-Caryophyllene, F: β-Bisabolene and G: Sesquiphelandrene.

The GI absorption profile revealed that compounds A, B, C, and D exhibit high gastrointestinal absorption and are capable of permeating the BBB, suggesting potential for systemic and central nervous system applications. These same compounds were also identified as non-substrates of P-glycoprotein (P-gp), reducing the likelihood of efflux-mediated resistance and improving their pharmacokinetic stability. On the other hand, β-caryophyllene, β-bisabolene, and sesquiphelandrene (compounds E–G) showed low GI absorption and limited BBB permeability, implying reduced systemic availability without formulation adjustments. Nonetheless, these compounds displayed higher skin permeability potential (as indicated by less negative Log Kp values), making them suitable for topical formulations. Furthermore, while none of the tested compounds inhibited CYP1A2, CYP2D6, or CYP3A4, suggesting the minimal risk of broad-spectrum drug–drug interactions – some compounds (notably D, E, and G) inhibited CYP2C9 and/or CYP2C19, which could influence the metabolism of other co-administered drugs and warrants additional metabolic profiling.

The radar plot (Figure 6) showed that all tested phytocompounds fall entirely within the pink zone, representing a balanced physicochemical space compatible with oral bioavailability and drug-likeness. Similarly, in the boiled egg predictive model (Figure 6), most compounds appeared within the yolk (yellow region) with red dots, confirming their predicted BBB permeability and non-substrate status for P-gp (PGP−), with the exception of β-Caryophyllene, β-Bisabolene, and Sesquiphelandrene. These models reinforce the idea that EO constituents can serve as promising drug candidates when carefully selected based on predictive ADME profiling. The convergence of traditional ethnobotanical knowledge with modern computational pharmacokinetics not only accelerates early-stage drug discovery but also offers a rational and cost-effective strategy to screen phytochemicals with therapeutic potential. Continued efforts in in silico optimization, followed by in vitro and in vivo validation, are essential for translating these findings into viable natural-product-based therapies (Figure 7).

Figure 6 Bioavailability radar of the selected phytoconstituants: (a) β-eudesmol, (b) γ-eudesmol, (c) α-eudesmol, (d) cyclocolorenone, (e) β-caryophyllene, (f) β-bisabolene, and (g) sesquiphelandrene.
Figure 6

Bioavailability radar of the selected phytoconstituants: (a) β-eudesmol, (b) γ-eudesmol, (c) α-eudesmol, (d) cyclocolorenone, (e) β-caryophyllene, (f) β-bisabolene, and (g) sesquiphelandrene.

Figure 7 Boiled-egg graph of the selected phytoconstituants: (a) β-eudesmol, (b) γ-eudesmol, (c) α-eudesmol, (d) cyclocolorenone, (e) β-caryophyllene, (f) β-bisabolene, and (g) sesquiphelandrene.
Figure 7

Boiled-egg graph of the selected phytoconstituants: (a) β-eudesmol, (b) γ-eudesmol, (c) α-eudesmol, (d) cyclocolorenone, (e) β-caryophyllene, (f) β-bisabolene, and (g) sesquiphelandrene.

8 Conclusion

The results of this study highlight the significant potential of Brazilian biodiversity as a source of bioactive compounds for developing new therapeutic agents, particularly for anti-inflammatory and anti-malarial applications. EOs derived from native plants exhibited promising effects in both in vitro and in vivo studies, particularly those from species such as G. friesiana, C. articulatus, and C. reticulata. Their primary constituents, including β-eudesmol, α-pinene, and β-caryophyllene, demonstrated a significant affinity for molecular targets linked to inflammation and P. falciparum. Molecular docking studies corroborated these findings, revealing stable interactions with plasmepsins 1 and 2, as well as favorable pharmacokinetic profiles as assessed by ADME analyses. However, the scarcity of clinical studies and the variability in the chemical composition of EOs, influenced by biotic and abiotic factors, underscore the necessity of additional research to standardize and optimize these compounds. Integrating ethnopharmacological knowledge with modern approaches, such as computational modeling and phytochemical characterization, accelerates drug discovery. Future studies should focus on in vivo validation, toxicity assessment, and detailed mechanisms of action to translate these compounds into safe and effective therapeutic applications. This work reinforces the value of Brazilian flora and paves the way for sustainable alternatives to combat inflammatory and tropical diseases, such as malaria.

Acknowledgments

The author Mozaniel Santana de Oliveira thanks PDPG-POSDOC – Programa de Desenvolvimento da Pós-Graduação (PDPG) Pós-Doutorado Estratégico, as well as CAPES for the scholarship (process number: (88887.852405/2023-00). The authors thank CAPES process number 001.

  1. Funding information: This project did not receive funding.

  2. Author contributions: M.P.S., O.O.F., L.S.C., A.S.B., K.S.S.V., M.Z., R.K., S.N.M., S.N.M., L.H.daS.M., M.H., H.E., and J.N.C.: conceptualization, investigation, writing original draft, investigation, and writing – review and editing. M.S.O. and E.H.deA.A.: investigation, writing – original draft, writing – review and editing, conceptualization, and supervision.

  3. Conflict of interest: The authors state no conflict of interest.

  4. Ethical approval: The conducted research is not related to either human or animal use.

  5. Data availability statement: Data are however available from the authors upon reasonable request and with permission of the corresponding author.

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Received: 2025-03-25
Revised: 2025-05-20
Accepted: 2025-05-25
Published Online: 2025-06-24

© 2025 the author(s), published by De Gruyter

This work is licensed under the Creative Commons Attribution 4.0 International License.

Artikel in diesem Heft

  1. Research Articles
  2. Phytochemical investigation and evaluation of antioxidant and antidiabetic activities in aqueous extracts of Cedrus atlantica
  3. Influence of B4C addition on the tribological properties of bronze matrix brake pad materials
  4. Discovery of the bacterial HslV protease activators as lead molecules with novel mode of action
  5. Characterization of volatile flavor compounds of cigar with different aging conditions by headspace–gas chromatography–ion mobility spectrometry
  6. Effective remediation of organic pollutant using Musa acuminata peel extract-assisted iron oxide nanoparticles
  7. Analysis and health risk assessment of toxic elements in traditional herbal tea infusions
  8. Cadmium exposure in marine crabs from Jiaxing City, China: Insights into health risk assessment
  9. Green-synthesized silver nanoparticles of Cinnamomum zeylanicum and their biological activities
  10. Tetraclinis articulata (Vahl) Mast., Mentha pulegium L., and Thymus zygis L. essential oils: Chemical composition, antioxidant and antifungal properties against postharvest fungal diseases of apple, and in vitro, in vivo, and in silico investigation
  11. Exploration of plant alkaloids as potential inhibitors of HIV–CD4 binding: Insight into comprehensive in silico approaches
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  13. Electrochemical approach for monitoring the catalytic action of immobilized catalase
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  15. Optimization of the conditions for the preparation of povidone iodine using the response surface methodology
  16. A case study on the influence of soil amendment on ginger oil’s physicochemical properties, mineral contents, microbial load, and HPLC determination of its vitamin level
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https://doi.org/10.1515/chem-2025-0171
Schlagwörter für diesen Artikel
plant species; essential oils; phytochemical compounds; biological applications
Creative Commons
BY 4.0

Artikel in diesem Heft

  1. Research Articles
  2. Phytochemical investigation and evaluation of antioxidant and antidiabetic activities in aqueous extracts of Cedrus atlantica
  3. Influence of B4C addition on the tribological properties of bronze matrix brake pad materials
  4. Discovery of the bacterial HslV protease activators as lead molecules with novel mode of action
  5. Characterization of volatile flavor compounds of cigar with different aging conditions by headspace–gas chromatography–ion mobility spectrometry
  6. Effective remediation of organic pollutant using Musa acuminata peel extract-assisted iron oxide nanoparticles
  7. Analysis and health risk assessment of toxic elements in traditional herbal tea infusions
  8. Cadmium exposure in marine crabs from Jiaxing City, China: Insights into health risk assessment
  9. Green-synthesized silver nanoparticles of Cinnamomum zeylanicum and their biological activities
  10. Tetraclinis articulata (Vahl) Mast., Mentha pulegium L., and Thymus zygis L. essential oils: Chemical composition, antioxidant and antifungal properties against postharvest fungal diseases of apple, and in vitro, in vivo, and in silico investigation
  11. Exploration of plant alkaloids as potential inhibitors of HIV–CD4 binding: Insight into comprehensive in silico approaches
  12. Recovery of phenylethyl alcohol from aqueous solution by batch adsorption
  13. Electrochemical approach for monitoring the catalytic action of immobilized catalase
  14. Green synthesis of ZIF-8 for selective adsorption of dyes in water purification
  15. Optimization of the conditions for the preparation of povidone iodine using the response surface methodology
  16. A case study on the influence of soil amendment on ginger oil’s physicochemical properties, mineral contents, microbial load, and HPLC determination of its vitamin level
  17. Removal of antiviral favipiravir from wastewater using biochar produced from hazelnut shells
  18. Effect of biochar and soil amendment on bacterial community composition in the root soil and fruit of tomato under greenhouse conditions
  19. Bioremediation of malachite green dye using Sargassum wightii seaweed and its biological and physicochemical characterization
  20. Evaluation of natural compounds as folate biosynthesis inhibitors in Mycobacterium leprae using docking, ADMET analysis, and molecular dynamics simulation
  21. Novel insecticidal properties of bioactive zoochemicals extracted from sea urchin Salmacis virgulata
  22. Elevational gradients shape total phenolic content and bioactive potential of sweet marjoram (Origanum majorana L.): A comparative study across altitudinal zones
  23. Study on the CO2 absorption performance of deep eutectic solvents formed by superbase DBN and weak acid diethylene glycol
  24. Preparation and wastewater treatment performance of zeolite-modified ecological concrete
  25. Multifunctional chitosan nanoparticles: Zn2+ adsorption, antimicrobial activity, and promotion of aquatic health
  26. Comparative analysis of nutritional composition and bioactive properties of Chlorella vulgaris and Arthrospira platensis: Implications for functional foods and dietary supplements
  27. Growth kinetics and mechanical characterization of boride layers formed on Ti6Al4V
  28. Enhancement of water absorption properties of potassium polyacrylate-based hydrogels in CaCl2-rich soils using potassium di- and tri-carboxylate salts
  29. Electrochemical and microbiological effects of dumpsite leachates on soil and air quality
  30. Modeling benzene physicochemical properties using Zagreb upsilon indices
  31. Characterization and ecological risk assessment of toxic metals in mangrove sediments near Langen Village in Tieshan Bay of Beibu Gulf, China
  32. Protective effect of Helicteres isora, an efficient candidate on hepatorenal toxicity and management of diabetes in animal models
  33. Valorization of Juglans regia L. (Walnut) green husk from Jordan: Analysis of fatty acids, phenolics, antioxidant, and cytotoxic activities
  34. Molecular docking and dynamics simulations of bioactive terpenes from Catharanthus roseus essential oil targeting breast cancer
  35. Selection of a dam site by using AHP and VIKOR: The Sakarya Basin
  36. Characterization and modeling of kidney bean shell biochar as adsorbent for caffeine removal from aquatic environments
  37. The effects of short-term and long-term 2100 MHz radiofrequency radiation on adult rat auditory brainstem response
  38. Biochemical insights into the anthelmintic and anti-inflammatory potential of sea cucumber extract: In vitro and in silico approaches
  39. Resveratrol-derived MDM2 inhibitors: Synthesis, characterization, and biological evaluation against MDM2 and HCT-116 cells
  40. Phytochemical constituents, in vitro antibacterial activity, and computational studies of Sudanese Musa acuminate Colla fruit peel hydro-ethanol extract
  41. Chemical composition of essential oils reviewed from the height of Cajuput (Melaleuca leucadendron) plantations in Buru Island and Seram Island, Maluku, Indonesia
  42. Phytochemical analysis and antioxidant activity of Azadirachta indica A. Juss from the Republic of Chad: in vitro and in silico studies
  43. Stability studies of titanium–carboxylate complexes: A multi-method computational approach
  44. Efficient adsorption performance of an alginate-based dental material for uranium(vi) removal
  45. Synthesis and characterization of the Co(ii), Ni(ii), and Cu(ii) complexes with a 1,2,4-triazine derivative ligand
  46. Evaluation of the impact of music on antioxidant mechanisms and survival in salt-stressed goldfish
  47. Optimization and validation of UPLC method for dapagliflozin and candesartan cilexetil in an on-demand formulation: Analytical quality by design approach
  48. Biomass-based cellulose hydroxyapatite nanocomposites for the efficient sequestration of dyes: Kinetics, response surface methodology optimization, and reusability
  49. Multifunctional nitrogen and boron co-doped carbon dots: A fluorescent probe for Hg2+ and biothiol detection with bioimaging and antifungal applications
  50. Separation of sulphonamides on a C12-diol mixed-mode HPLC column and investigation of their retention mechanism
  51. Characterization and antioxidant activity of pectin from lemon peels
  52. Fast PFAS determination in honey by direct probe electrospray ionization tandem mass spectrometry: A health risk assessment insight
  53. Correlation study between GC–MS analysis of cigarette aroma compounds and sensory evaluation
  54. Synthesis, biological evaluation, and molecular docking studies of substituted chromone-2-carboxamide derivatives as anti-breast cancer agents
  55. The influence of feed space velocity and pressure on the cold flow properties of diesel fuel
  56. Acid etching behavior and mechanism in acid solution of iron components in basalt fibers
  57. Protective effect of green synthesized nanoceria on retinal oxidative stress and inflammation in streptozotocin-induced diabetic rat
  58. Evaluation of the antianxiety activity of green zinc nanoparticles mediated by Boswellia thurifera in albino mice by following the plus maze and light and dark exploration tests
  59. Yeast as an efficient and eco-friendly bifunctional porogen for biomass-derived nitrogen-doped carbon catalysts in the oxygen reduction reaction
  60. Novel descriptors for the prediction of molecular properties
  61. Special Issue on Advancing Sustainable Chemistry for a Greener Future
  62. One-pot fabrication of highly porous morphology of ferric oxide-ferric oxychloride/poly-O-chloroaniline nanocomposite seeded on poly-1H pyrrole: Photocathode for green hydrogen generation from natural and artificial seawater
  63. High-efficiency photocathode for green hydrogen generation from sanitation water using bismuthyl chloride/poly-o-chlorobenzeneamine nanocomposite
  64. Special Issue on Phytochemicals, Biological and Toxicological Analysis of Plants
  65. Comparative analysis of fruit quality parameters and volatile compounds in commercially grown citrus cultivars
  66. Total phenolic, flavonoid, flavonol, and tannin contents as well as antioxidant and antiparasitic activities of aqueous methanol extract of Alhagi graecorum plant used in traditional medicine: Collected in Riyadh, Saudi Arabia
  67. Study on the pharmacological effects and active compounds of Apocynum venetum L.
  68. Chemical profile of Senna italica and Senna velutina seed and their pharmacological properties
  69. Essential oils from Brazilian plants: A literature analysis of anti-inflammatory and antimalarial properties and in silico validation
  70. Toxicological effects of green tea catechin extract on rat liver: Delineating safe and harmful doses
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