TY - JOUR AU - ASIH, SAFIRA CANDRA AU - IRDIANI, RAFIDHA AU - SAHLAN, MUHAMAD AU - NASIKIN, MOHAMMAD PY - 2021/02/10 Y2 - 2024/03/28 TI - MOLECULAR DOCKING STUDY BETWEEN 3 THAI MEDICINAL PLANTS COMPOUNDS AND COVID-19 THERAPEUTIC PROTEIN TARGETS: SARS-COV-2 MAIN PROTEASE, ACE-2, AND PAK-1 JF - International Journal of Applied Pharmaceutics JA - Int J App Pharm VL - 13 IS - 2 SE - Original Article(s) DO - 10.22159/ijap.2021.v13s2.08 UR - https://journals.innovareacademics.in/index.php/ijap/article/view/41083 SP - 41-48 AB - <p><strong>Objective: </strong>The present study aimed to evaluate those 3 compounds among 122 Thai natural products by using a molecular docking approach to inhibit Main Protease (Mpro) of SARS-CoV-2 (PDB code: 6Y2F), Angiotensin Converting Enzyme (ACE)-2 (PDB code: 1R4L), and PAK-1 kinase (PDB code: 5DEW).</p><p><strong>Methods: </strong>The evaluation was performed on the docking scores calculated using AutoDock Vina as a docking engine and interaction profile analysis through 2-dimensional visualization using LigPlot+. The determination of the docking score was done by selecting the conformation of the ligand that has the lowest binding free energy (best pose).</p><p><strong>Result: </strong>The results of this study indicate that overall, Panduratin A has the best affinity in inhibiting the main protease of SARS-CoV-2, ACE-2, and PAK-1 compared to other compounds.</p><p><strong>Conclusion: </strong>The three thai medicinal plants compound has the potential to be developed as specific therapeutic agents against COVID-19.</p> ER -