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
| Autor: | Mohammad Nasikin, Safira Candra Asih, Muhamad Sahlan, Rafidha Irdiani |
|---|---|
| Rok vydání: | 2021 |
| Předmět: |
Protease
Coronavirus disease 2019 (COVID-19) biology Chemistry Severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2) medicine.medical_treatment Protein Data Bank (RCSB PDB) Pharmaceutical Science Angiotensin-converting enzyme Computational biology Ligand (biochemistry) Docking (molecular) medicine biology.protein Medicinal plants Pharmacology Toxicology and Pharmaceutics (miscellaneous) |
| Zdroj: | International Journal of Applied Pharmaceutics. :41-48 |
| ISSN: | 0975-7058 |
| DOI: | 10.22159/ijap.2021.v13s2.08 |
| Popis: | Objective: 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). Methods: 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). Result: 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. Conclusion: The three thai medicinal plants compound has the potential to be developed as specific therapeutic agents against COVID-19. |
| Databáze: | OpenAIRE |
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