Rahadian Zainul, Deffia Aryati Putri, Herland Satriawan, Rika Hartati, Erizal Zaini, Desy Kurniawati
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. © 2025 by SPC (Sami Publishing Company).
Department of Chemistry, Faculty of Mathematics and Natural Sciences, Universitas Negeri Padang, Padang, Indonesia; Center for Advanced Material Processing, Artificial Intelligence, and Biophysics Informatics (CAMPBIOTICS), Universitas Negeri Padang, Padang, Indonesia; INTI International University, Negeri Sembilan, Nilai, 71800, Malaysia; Superior University, Lahore, Pakistan; Institute of Ocean and Earth Sciences, University of Malaya, Kuala Lumpur, 50603, Malaysia; Pharmaceutical Biology Research Group, Bandung Institute of Technology, Bandung, Indonesia; Department of Pharmaceutics, Faculty of Pharmacy, Universitas Andalas, Padang, 25163, Indonesia
