IN SILICO ANTI-INFLAMATORY STUDY OF ETHANOL EXTRACT OF VERNONIA AMYGDALINA LEAF

ABSTRACT Vernonia amygdalina, commonly known as bitter leaf, has been used extensively in traditional African medicine for centuries to treat various ailments, including inflammation, diabetes, and malaria. This study investigated the anti-inflammatory potential of ethanol extract from Vernonia amygdalina leaves using In silico methods. Gas Chromatography-Mass Spectrometry (GC-MS) analysis identified 20 bioactive compounds, including hexadecanoic acid, linoleic acid, stearic acid, and phytol. Molecular docking simulations were performed to evaluate the binding affinities of these compounds to inflammatory targets. N-tert-butyl-67-dichloro-3-methylsulfonylquinoxalin-2-amine exhibited the strongest binding affinity in both Standard Precision and Quantum Polarized Ligand Docking. In silico ADME analysis provided insights into the pharmacokinetic properties and drug-likeness of the compounds, with some showing favorable characteristics for drug development. Predicted biological activity using PASS software suggested potential anti-carcinogenic and apoptosis-inducing properties for select compounds. Toxicological analysis indicated varying degrees of safety concerns among the compounds. This comprehensive In silico approach supports the traditional use of Vernonia amygdalina in herbal medicine and highlights its potential for developing novel anti-inflammatory agents. However, further in vitro and in vivo studies are necessary to validate these findings and fully elucidate the pharmacological properties of the identified compounds.