unlocking nature’s defenses: molecular docking insights in beta pinene’s fight against corona virus- 5bpv

The aim of this study was to assess the inhibitory properties of beta-pinene, a natural compound derived from andaliman (zanthoxylum acanthopodium), against the 5bpv protein of sars-cov-2. the research employed moe 2022 software for detailed molecular docking analysis. molecular docking data indicated that beta-pinene exhibits a binding affinity of -5.2819 kcal/mol and a root mean square deviation (rmsd) of 0.7067 å, suggesting stable binding interactions. protein-ligand interaction analysis revealed the formation of hydrogen bonds and van der waals interactions, with critical residues gly333 and gln331 playing significant roles in these interactions. this study presents a novel approach by focusing on beta-pinene’s potential as an antiviral agent specifically against the sars-cov-2 main protease (mpro), leveraging natural bioactive compounds in combating viral replication. this innovative focus on andaliman-derived beta-pinene enhances the understanding of its potential application in antiviral therapies. however, further in vitro and in vivo studies are required to validate these findings.