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Essential oil composition, in vitro antidiabetic, cytotoxicity, antimicrobial, antioxidant activity, and in silico molecular modeling analysis of secondary metabolites from Justicia schimperiana

  • Getachew Tegegn ORCID logo , Yadessa Melaku , Muhdin Aliye , Abiy Abebe , Sileshi Degu , Rajalakshmanan Eswaramoorthy ORCID logo , Mo Hunsen and Milkyas Endale EMAIL logo
Published/Copyright: January 28, 2025
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Zeitschrift für Naturforschung C
From the journal Zeitschrift für Naturforschung C Volume 80 Issue 9-10

Abstract

Justicia schimperiana, known as “Dhumuugaa” in Afan Oromo and “Sensel” or “Smiza” in Amharic, is traditionally used to treat ailments such as scabies, fever, asthma, diarrhea, malaria, and more. This study explored the chemical composition and biological activity of its extracts and isolated compounds. The essential oils were extracted using the hydrodistillation method, and their chemical composition was evaluated using GC-MS. GC-MS analysis identified 54 and 52 chemical components in the essential oils (EOs) from roots and leaves, respectively. The structures of the isolated compounds have been identified using 1D and 2D-NMR techniques. Six compounds – β-sitosterol (1), 5-methoxy durmillone (2), trans-resveratrol (3), tricuspidatol A (4), kaempferol-3-O-α-rhamnopyranoside (5), and kaempferol-3-O-rutinoside (6) – were isolated from the root extracts and reported for the first time in this species. The antimicrobial activity was evaluated using the broth microdilution technique. EOs extracts showed significant antibacterial activity, particularly against Staphylococcus aureus, Streptococcus agalactiae, while compound 6 showed potent activity with an MIC of 0.25 μg/mL. The antioxidant activity revealed strong radical scavenging for compounds 5 and 6, with extracts also demonstrating significant α-amylase inhibitory effects and moderate cytotoxicity against the MCF-7 cell line. Molecular docking and ADMET analysis highlighted compounds 5 and 6 as promising therapeutic agent. These findings highlight the medicinal potential of J. schimperiana roots, warranting further exploration.

Keywords: Justicia schimperiana ; antidiabetic; cytotoxicity; antimicrobial; radical scavenging; molecular docking
Corresponding author: Milkyas Endale, Armauer Hansen Research Institute, P.O. Box 1005, Addis Ababa, Ethiopia, E-mail:

Acknowledgments

The authors are thankful for the facilities provided by the Department of Chemistry, Addis Ababa University, and Department of Chemistry, Kenyon College for spectroscopic analysis and Traditional and modern drug research and development directorate, Armauer Hansen Research Institute, Addis Ababa, Ethiopia for biological analysis. Adama Science and Technology University and Salale University are gratefully acknowledged for giving Ph.D. study opportunities and leave of absence to Mr. Getachew Tegegn.

  1. Research ethics: This research study is in compliance with research and publishing ethics.

  2. Informed consent: All participants involved in this study provided informed consent before participating. They were informed about the research objectives, the nature of their involvement, and any potential risks. Written consent was obtained to ensure that participants understood their rights and the voluntary nature of their participation.

  3. Author contributions: GT and ME designed the experiments. GT conducted the isolation, biological activity assay, and elucidation of the structures and drafted the manuscript. YM and ME supervised the laboratory experimental work. MA conducted molecular docking studies. MH conducted NMR spectral analysis. MA conducted molecular docking analysis; RE conducted antidiabetic and cytotoxicity activity; and GT, AA, and SD conducted the antimicrobial activity. All authors read and approved the final manuscript.

  4. Use of Large Language Models, AI and Machine Learning Tools: Large language models were not utilized in this study in a manner that would have influenced the collection or analysis of data. All written content included in this manuscript was created by the authors and scrutinized independently for precision and pertinence to the study. AI and Machine Learning Tools: In this study, artificial intelligence and machine learning methods were not utilized. To uphold the integrity of the data and conclusions, all analyses and interpretations were conducted using traditional research techniques.

  5. Conflict of interest: The authors declare no conflict of interest. This research study complies with research and publishing ethics.

  6. Research funding: Part of the work was funded by Adama Science and Technology University through postgraduate program.

  7. Data availability: All data generated or analyzed during this study are included in this published article and supporting information.

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Supplementary Material

This article contains supplementary material (https://doi.org/10.1515/znc-2024-0124).

Received: 2024-05-26
Accepted: 2024-12-13
Published Online: 2025-01-28
Published in Print: 2025-09-25

© 2024 Walter de Gruyter GmbH, Berlin/Boston

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https://doi.org/10.1515/znc-2024-0124
Keywords for this article
Justicia schimperiana; antidiabetic; cytotoxicity; antimicrobial; radical scavenging; molecular docking

Articles in the same Issue

  1. Frontmatter
  2. Review Articles
  3. Phyto-pharmaceuticals as a safe and potential alternative in management of psoriasis: a review
  4. Latest developments in biomaterial interfaces and drug delivery: challenges, innovations, and future outlook
  5. Antidiabetic phytochemicals: an overview of medicinal plants and their bioactive compounds in diabetes mellitus treatment
  6. Pharmacological and toxicological profile of the Stachys lavandulifolia Vahl: a comprehensive review
  7. Research Articles
  8. Essential oil composition, in vitro antidiabetic, cytotoxicity, antimicrobial, antioxidant activity, and in silico molecular modeling analysis of secondary metabolites from Justicia schimperiana
  9. French marigold (Tagetes patula) flavonoid extract-based priming ameliorates initial drought stress on Oryza sativa var indica, cultivar Satabdi (IET4786): a sustainable approach to avoid initial drought stress
  10. Assessing the molecular interaction between a COVID-19 drug, nirmatrelvir, and human serum albumin: calorimetric, spectroscopic, and microscopic investigations
  11. Insight into in vitro thymidine phosphorylase and in silico molecular docking studies: identification of hybrid thiazole bearing Schiff base derivatives
  12. In vivo evaluation of the antinociceptive effects of novel methylsulfonyl group-containing compounds
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