Volume 238, Issue 8

The evolution of engineered nanoparticles (NPs); particularly metallic NPs have played an indispensable role in the development of nanotechnology. Among these NPs, gold nanoparticles (AuNPs) have attracted significant attention and are highly being utilized in several fields due to their exceptional properties. Gold nanoparticles were an emerging subject of intensive research due to their spherical shape, large specific surface area, and quick modification by functional groups. As the demand for AuNPs continuously increases; therefore, there is a pressing need to optimize the scientific approach to fully comprehend and exploit their potential. The effect of AuNPs on plant growth and development can either be beneficial or harmful, depending on the plant species and the concentration of NPs. Moderate concentrations of AuNPs have been found to induce primary and lateral roots, reduce oxidative stress, and elongate rosette diameter, while a higher concentration showed negative effects on plant growth and development. Gold nanoparticles also exhibit potent antibacterial, antiviral, and anticancer properties, making them most beneficial in various sectors, especially in the biomedical field. AuNPs are extensively being utilized across various sectors, but their application in the biomedical field is noteworthy, particularly in bioimaging, biosensing, targeted gene and drug delivery, theranostics, regenerative medicine, and tissue engineering. This review emphasizes the potential applications of AuNPs in diverse sectors including agriculture and biomedical, highlighting their potential impact (positive and negative) on plant growth. Furthermore, the review also aims to signify the mechanism of action of AuNPs and their efficacy against bacteria, viruses, and cancer cells.

The slow evaporation technique was used to produce nonlinear optical ammonium pentaborate dihydrate (APBDH) single crystals. The crystal lattice parameters and structure of APBDH crystal was determined by single crystal X-ray diffraction (S-XRD) technique with the triclinic space group. The optical band gap of the grown crystal was determined using UV–Vis spectrophotometer. There is no absorption peak was observed in the entire visible region of the spectrum. The functional groups of the APBDH crystal were identified through Fourier transforms infrared (FTIR) and Fourier transform Raman (FR-Raman) analyses. The thermal decomposition and thermal stability of the grown crystal was measured using TG-DTA analyses. The laser damage threshold (LDT) analysis was used to know the ability to withstand the influence of laser on the grown crystal. Photoconductivity of the grown crystal was studied and its photocurrent and dark current behavior was examined. The surface morphology of the APBDH crystal was evaluated using HR-SEM analysis. The APBDH crystal was exhibited second harmonic generation behavior and its efficiency was calculated with different particle sizes.

The single crystals of bimetallic thiocyanate ligands, namely manganese cadmium thiocyanate (MCTC), zinc cadmium thiocyanate (ZCTC), manganese mercury thiocyanate dimethylsulphoxide (MMTD), and cadmium mercury thiocyanate dimethylsulphoxide (CMTD), are cultivated through the utilization of slow solvent evaporation and gradual cooling methodologies. Through the utilization of optical microscopic techniques such as field emission scanning electron microscopy (FESEM), atomic force microscopy (AFM), and epifluorescence, a state-of-the-art methodology extensively employed in the realms of biochemical, medical, and chemical research, we delve into the examination of growth mechanisms and surface topographies. It is additionally employed in LED, fluorescent, and various other luminous sources. The FESEM analysis of MCTC elucidates the manifestation of an extended dendritic growth pattern, which arises from the oscillation of the Mn and Cd metal ligands when connected by thiocyanate (SCN) bridges. The presence of three notable mounds exhibiting cavities within the multi-component thin film coating (MCTC) has been duly ascertained through the utilization of atomic force microscopy (AFM) imagery. The analysis of the histogram unveiled that the average diameter exhibited an augmentation concomitant with the alteration in the breadth of the distribution throughout the process of growth.

The study concentrated on the fabrication of an environmentally friendly inhibitor, namely ethyl 4-(4-methoxyphenyl)-2,7,7-trimethyl-5-oxo-1,4,5,6,7,8-hexahydroquinoline-3-carboxylate derivative of quinoline (MQC), in a single step, and assessed its inhibiting property in highly acidic fluid (15 % HCl) for protecting Q235 steel at 1500 rpm rotation speed. Weight reduction, Potentiodynamic polarization, and electrochemical impedance spectroscopy were utilized in the study to investigate the inhibiting impact of MQC. The estimated findings corroborated the inhibiting data of 93.54 and 98.38 % at 308 K with 100 mg/L/only MQC and MQC + KI/75 mg/L + 0.5 mM, respectively, and the impact of temperature upon the inhibitory capability possessed little impact at larger dose quantities. According to the electrochemical outcomes, the MQC is a mixed-type corrosion inhibitor. The findings of the SEM, EDX, and AFM examinations demonstrated that the MQC established a barrier over the surface of Q235 steel by adsorption, changing the hydrophilic and hydrophobic attributes of the Q235 steel surface. An additional XPS assessment demonstrated MQC molecule adsorption on the Q235 steel surface. Density functional theory (DFT) and molecular dynamic simulations (MD) calculations were further performed to justify the experimental results.

In this research project, a computational assessment of the molecular structure of Ipriflavone (IP) in the gaseous phase was done based on density functional theory (DFT). In the realm of theory, the standard basis set B3LYP is a collection of functions used with linear combinations to produce molecular orbitals, making it simple to compute the molecular structure related to the given compound. With the time-dependent DFT approach, the UV spectra obtained for various solvents were used for examining the electronic transport features. A three-dimensional representation of the molecules that shows the charge distributions and charge-related characteristics of the molecule has the acronym the electrostatic potential map. The frontier molecular orbitals (FMO) confirmed the compound’s stability and good reactivity. Hyperpolarizability calculations were performed with good non-linear optical (NLO) potent. Natural bond orbital (NBO) analysis was used to explore charge delocalization and the compound’s stability. Topological investigations have been identified to clarify the bonding zones, weakest contacts, and electron energy density. Drug likeness studies were used to promote bioactivities. The outcome of docking tests shows that the ligand under investigation is beneficial at preventing bone loss-osteoporosis. To sum up, this work provides a comprehensive analysis that combines spectroscopic and quantum computational techniques to assess the effect of specific medicinal compounds on solvation and metabolic activity. Strategies for subsequent studies can thus greatly benefit from the knowledge obtained.

This research work concerns with the magnetic and electrochemical characteristics of hydrothermally prepared nickel oxide (NiO) nanoparticles for their use as working electrode material in supercapacitor. Through the use of thermal gravimetric (TG-DTA), the thermal stability and heat adsorption/desorption characteristics of the as-produced NiO nanoparticles were examined. By using X-ray diffraction (XRD) technique at ambient, 600 °C and 800 °C annealing temperatures, the trigonal and cubic structure of the as prepared and annealed nanoparticles was discovered. The spherical and cubic morphology of the as synthesized and annealed (800 °C) NiO nanoparticles was confirmed through field emission scanning electron microscope (FESEM), energy dispersive X-ray (EDAX) analysis. The functional groups, optical bandgap energy, surface chemistry, specific surface area and superparamagnetic behavior of the annealed (800 °C) NiO nanoparticles were determined through Fourier transform infra-red (FT-IR), UV-DRS, XPS, BET and VSM characterization approaches, respectively. At the lowest scan rates of 10 mVs −1 and 0.5 Ag −1 , the pseudocapacitive behavior was noticed utilizing CV and GCD analyses. An excellent electrical conductivity for the supercapacitor application was also shown by the Nyquist plot of the produced NiO electrode.

Dependence of photocatalytic activity of tin oxide nanostructures (SnO 2 NS) on the surface morphology is reported. In contrast to previous literature, an electrochemical anodization of Sn foils was successfully carried out to switch SnO 2 porous into nanoparticles (NPs). Modifying the surface was limited to a short-time anodization between 10 and 20 min with fixing electrolyte concentration and anodization voltage. Semi-circular tetragonal-phased SnO 2 NPs were figured out by field-emission scanning electron microscopy (FE-SEM) and X-ray diffraction (XRD). Also, fluorescence spectra confirm that the energy gap was expanded to 4.14 eV. Accordingly, high photo-efficiency (93.08 %) for degrading methylene blue (MB) dye was obtained. Therefore, unlike several studies on porous, the results suggest that the anodized nanoparticles are promising for high-performance catalysts.

The immune biological response systems and inflammation can be triggered by a number of things such as pathogens, damaged cells and toxic substances. In ethnomedicine, leaves of Lemon basil ( Ocimum basilicum citriodorum) have been used for their health benefits. This study examines the anti-inflammatory properties of lemon basil stalks. In a GC/MS study, 24 plant-based bioactive compounds were identified. Comparing the activities in 24 compounds with the largest negative binding energy values helped us determine which compound was most active. It can be seen that only two compounds (Campstool and stigmasterol) with the highest binding energies interact with the 2QVD protein; consequently, the compound with the highest binding energy has superior anti-inflammatory activity. In quantum mechanics, electron energy difference between lowest-unoccupied molecular orbitals (LUMO) and highest-occupied molecular orbitals (HOMO) is described by the quantum-mechanical method, electronegativity ( χ ), electron affinity ( A ), global hardness ( η ), global softness ( σ ) and ionization potential ( I ) estimated from the optimized structure. Higher energy molecules are more reactive than other substances reported in this study.

G protein-coupled receptors (GPCRs) constitute the largest protein family involved in signal transduction and are the main targets for drug delivery. The metabotropic glutamate receptors (mGluRs) are class C of GPCRs that contribute to the modulation of glutamatergic neurotransmission which regulates vital physiological processes and is recognized as a potential therapeutic target throughout the central nervous system. Intracellular C-terminal domains of mGluR are the main targets for proteins regulating these receptors and are also involved in alternative splicing, regulation by phosphorylation, and modulatory protein-protein interactions. Class C of GPCRs exist as dimers and is mediated by interactions between the venus tryflap domain and the transmembrane domain. The mGluR5 variant F can be regulated by both positive and negative allosteric modulators that can potentiate or inhibit the endogenous ligand and glutamate, respectively. Moreover, mGluR5 is involved in many disorders including fragile X syndrome/autism spectrum disorder, schizophrenia, anxiety, addiction, chronic pain and epilepsy, etc. The main purpose of current computational work is to determine the 3D structures of the target protein and their active sites to design new drug molecules as potential biochemical agents. The 3D model of the mGluR5 variant F was constructed through homology modeling techniques using MOE and I-TESSER programs. RAMPAGE and ERRATE online servers were used for the 3D structure evaluation and validation. Furthermore, the mGluR5 variant F was docked with 20 mavoglurant derivatives that act as antagonists. Mavoglurant derivatives 3, 4, 6, 10, 13, 18, and 19 showed a maximum of four interactions with the mGluR5 variant F, whereas derivatives 7, 8, 9, 11, 12, 15, 16, 17 and 20 showed a maximum of three interactions with the mGluR5 variant F. The remaining four mavoglurant derivatives expressed two interactions each with mGluR5 variant F. The docking score for these derivatives ranged between −15.55 and −08.210 kcal mol −1 suggesting their strong interactions with the mGluR5 variant F. Their 3D structure and docking study provides a potential base for the synthesis of new drug candidates to treat brain disorders.