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 | Zendy

Safira Candra Asih | Zendy; Rafidha Irdiani | Zendy; Muhamad Sahlan | Zendy; Mohammad Nasikin | Zendy

Open Access

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

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.

The content you want is available to Zendy users.

Already have an account? Click here to sign in.

Having issues? You can contact us here

Accelerating Research