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

Safira Candra Asih, Rafidha Irdiani, Muhamad Sahlan, Mohammad Nasikin

Research output: Contribution to journalArticlepeer-review

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.

Original languageEnglish
Pages (from-to)41-48
Number of pages8
JournalInternational Journal of Applied Pharmaceutics
Volume13
Issue numberspecial issue 2
DOIs
Publication statusPublished - 2021

Keywords

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

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