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

Authors

  • SAFIRA CANDRA ASIH Department of Chemical Engineering, Faculty of Engineering, Universitas Indonesia, Kampus UI Depok, 16424, West Java, Indonesia
  • RAFIDHA IRDIANI Department of Chemical Engineering, Faculty of Engineering, Universitas Indonesia, Kampus UI Depok, 16424, West Java, Indonesia
  • MUHAMAD SAHLAN Department of Chemical Engineering, Faculty of Engineering, Universitas Indonesia, Kampus UI Depok, 16424, West Java, Indonesia, Research Center for Biomedical Engineering, Faculty of Engineering, Universitas Indonesia, Kampus UI Depok, 16424, West Java, Indonesia
  • MOHAMMAD NASIKIN Department of Chemical Engineering, Faculty of Engineering, Universitas Indonesia, Kampus UI Depok, 16424, West Java, Indonesia

DOI:

https://doi.org/10.22159/ijap.2021.v13s2.08

Keywords:

Thai Medicinal plants, Mpro, ACE-2, PAK-1, COVID-19, SARS-CoV-2

Abstract

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.

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References

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Published

10-02-2021

How to Cite

ASIH, S. C., IRDIANI, R., SAHLAN, M., & NASIKIN, M. (2021). 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. International Journal of Applied Pharmaceutics, 13(2), 41–48. https://doi.org/10.22159/ijap.2021.v13s2.08

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