Open AccessMOLECULAR DOCKING STUDY BETWEEN 3 THAI MEDICINAL PLANTS COMPOUNDS AND COVID-19 THERAPEUTIC PROTEIN TARGETS: SARS-COV-2 MAIN PROTEASE, ACE-2, AND PAK-1
Author(s) -
Safira Candra Asih,
Rafidha Irdiani,
Muhamad Sahlan,
Mohammad Nasikin
Publication year - 2021
Publication title -
international journal of applied pharmaceutics
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.238
H-Index - 15
ISSN - 0975-7058
DOI - 10.22159/ijap.2021.v13s2.08
Subject(s) - protein data bank (rcsb pdb) , docking (animal) , autodock , protease , covid-19 , chemistry , enzyme , computational biology , pharmacology , biochemistry , virology , stereochemistry , biology , medicine , veterinary medicine , disease , pathology , infectious disease (medical specialty) , in silico , gene
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.