Molecular docking and ADMET analysis of bioactive compounds from Simarouba glauca leaf extracts for anti-inflammatory and antioxidant activities

Abstract Simarouba glauca ( S. glauca ) leaf extract is a rich source of bioactive phytochemicals that have potential therapeutic applications. In this study, we investigated the anti-inflammatory and antioxidant properties of these phytochemicals using in silico molecular docking and pharmacokinetic analyses. High-Resolution Liquid Chromatography-Mass Spectrometry was previously employed for phytochemical profiling, and key compounds were selected for molecular docking studies targeting inflammation-associated enzymes Cyclooxygenase-2 (COX-2) and 5-Lipoxygenase (LOX-5) as well as antioxidant enzymes Superoxide Dismutase (SOD) and Glutathione Peroxidase (GPx). Among the compounds tested, cynaroside exhibited the strongest binding affinity with COX-2 − 10.7 kcal/mol), surpassing the standard drug diclofenac. Similarly, fisetin and robinetin demonstrated high binding affinities with LOX-5 (− 9.5 kcal/mol). In antioxidant studies, flavonoids such as juglanin, kuromanin, and reynoutrin demonstrated higher interactions with SOD (− 7.2 kcal/mol), while cynaroside strongly interacted with GPx (− 7.3 kcal/mol), outperforming ascorbic acid as the control. Pharmacokinetic evaluations revealed favourable drug-likeness and bioavailability for key compounds, including fisetin, robinetin, and catechin, with minimal toxicity risks. These findings emphasize the therapeutic potential of S. glauca phytochemicals as anti-inflammatory and antioxidant agents, providing a foundation for the development of novel plant-based therapies. Future in vitro and in vivo studies are essential to validate these results and explore their clinical applications.