Exploring the antiviral activity of Adhatoda beddomei bioactive compounds in interaction with coronavirus spike protein

Abstract

This study explores the pharmacokinetic properties, drug-likeness, and molecular docking potential of bioactive compounds from Adhatoda beddomei as potential inhibitors of the coronavirus spike protein. Using SwissADME, we evaluated the pharmacokinetic profiles and drug-likeness of compounds such as Naringenin, Epicatechin, Morin, Quercetin, and Epigallocatechin. The results indicate high gastrointestinal absorption and favorable drug-likeness profiles, though none of the compounds are capable of crossing the blood-brain barrier. Molecular docking studies were conducted to assess the binding affinity of these compounds with the coronavirus spike protein. The spike protein structure was obtained from the RCSB Protein Data Bank and prepared using PyMOL, while the ligand structures were optimized in Discovery Studio. Docking simulations, performed using AutoDock Vina, revealed that Naringenin, Morin, and Quercetin exhibit strong binding affinities, with Naringenin demonstrating the highest binding affinity (-6.8 kcal/mol). These findings suggest that bioactive compounds from Adhatoda beddomei possess significant potential as antiviral agents. The integration of pharmacokinetic assessments and molecular docking provides a comprehensive framework for advancing these compounds as therapeutic candidates for treating coronavirus infections. Further studies are recommended to elucidate the mechanisms of action, optimize pharmacokinetic properties, and validate the efficacy in preclinical and clinical settings.