ABSTRACT
Aim This study aimed to evaluate the potential antioxidant and anti-inflammatory properties of Aegle marmelos active compounds through a multifaceted approach. The investigation encompasses molecular docking studies, computational pharmacokinetic predictions, and in vitro assessments, with a focus on understanding their physiochemical properties, pharmacokinetics, and molecular interactions. Materials and methods This study was conducted in the Research Department of Biochemistry, Saveetha Medical College & Hospital, Saveetha Institute of Medical and Technical Sciences (SIMATS), Tamilnadu, India. The study employed Soxhlet and methanol extraction techniques to obtain Aegle marmelos extracts, which were then subjected to antioxidant and anti-inflammatory assays. Antioxidant activity was assessed using the H2O2 assay, while anti-inflammatory potential was determined via the egg albumin denaturation assay. Molecular docking studies were conducted with human heme oxygenase 1 (HO-1) and human zanthine oxidoreductase (XO) proteins to elucidate potential therapeutic interactions. Furthermore, computational tools like SwissADME, pkCSM, and ADMETlab 2.0 were utilized to predict physiochemical and pharmacokinetic properties, providing insights into the compound absorption, distribution, metabolism, and excretion profiles. This integrated approach aimed to comprehensively evaluate the therapeutic potential of Aegle marmelos-derived compounds against inflammation and oxidative stress-related disorders, paving the way for future drug development endeavors. Results In the antioxidant assay, Aegle marmelos methanolic tuber extracts showed exceptional absorption of 87.4%, surpassing the reference standard. In the anti-inflammatory assay, the extracts displayed an absorption of approximately 79%, indicating significant anti-inflammatory potential. Auraptene, imperatorin, luvangetin, and psoralen exhibited favorable pharmacokinetic properties and adherence to the Lipinski rule of 5, suggesting promising drug development potential. In molecular docking, imperatorin demonstrated the highest binding affinity to HHO-1 and XO. Conclusion The study on Aegle marmelos highlights its potential as a therapeutic agent due to its potent antioxidant and anti-inflammatory properties. Phytochemical constituents, such as auraptene, imperatorin, luvangetin, and psoralen, show promising pharmacokinetic profiles, suggesting their suitability for drug development. Molecular docking analysis reveals imperatorin as the most effective binder to key enzymes, emphasizing its therapeutic potential against inflammation and oxidative stress-related disorders.
ABSTRACT
INTRODUCTION: The primary objective of this study was to develop an environmentally friendly and efficient method for synthesizing zinc oxide (ZnO) nanoparticles (NPs), utilizing extracts from Allium sativum (garlic) plants, characterizing the synthesized ZnO NPs using various analytical techniques, and assessing their antibacterial and antioxidant properties. MATERIALS AND METHODS: The synthesis process involved utilizing extracts from garlic plants to create ZnO NPs. The NPs were subjected to comprehensive characterization through UV-visible (UV-vis) spectroscopy, Fourier-transform infrared spectroscopy (FTIR), scanning electron microscopy (SEM), and X-ray diffraction (XRD). Antibacterial properties were assessed against different microbial strains. In vitro antioxidant properties were evaluated through 2,2-diphenyl-1-picrylhydrazyl (DPPH) and 2,2-azino-bis-3-ethylbenzothiazoline-6-sulphonic acid (ABTS) assays. Bioactive compounds in the synthesized NPs were also identified. RESULTS: Analysis of the UV-vis spectrum confirmed the synthesis of ZnO NPs with an approximate size of 280 nm, as indicated by the absorption peak in the surface plasmon resonance band. FTIR spectroscopy revealed the presence of functional groups such as hydroxyl and carboxyl groups. SEM analysis determined the dimensions of the NPs to be around 11 nm. XRD patterns exhibited distinct Bragg reflections, confirming specific crystallographic planes. In vitro antioxidant assays demonstrated a reduction in absorbance at 517 nm and 734 nm, indicating antioxidant activity. Antibacterial testing revealed inhibition zones against Escherichia coli, Staphylococcus aureus, Streptococcus mutans,and Enterococcus faecalis. CONCLUSION: The study successfully synthesized ZnO NPs using an eco-friendly method with garlic plant extracts. Characterization techniques confirmed the structural and chemical properties of the NPs. The synthesized NPs exhibited antioxidant and antibacterial activities, showcasing their potential for various applications. The identification of bioactive compounds further contributes to the understanding of the biological properties of the synthesized NPs.
