A MOLECULAR DOCKING STUDY: TARGETING COVID-19 (SARS-COV-2) MAIN PROTEASE USING ACTIVE PHYTOCOMPOUNDS FROM TERMINALIA ARJUNA

SHUBHAM WANARASE; SHIVAM CHAVAN; SAMEER SHARMA

doi:10.22159/ijms.2022.v10i5.46122

Authors

SHUBHAM WANARASE Department of Bioinformatics, BioNome, Bengaluru, India.
SHIVAM CHAVAN Department of Bioinformatics, BioNome, Bengaluru, India.
SAMEER SHARMA Department of Bioinformatics, BioNome, Bengaluru, India.

DOI:

https://doi.org/10.22159/ijms.2022.v10i5.46122

Keywords:

SARS-CoV-2, COVID-19, Mpro protein, Nonstructural Proteins (NSPs), Viral replication, Terminalia arjuna

Abstract

Objective: COVID-19 is transmissible disease triggered by SARS-CoV-2 strain of coronavirus family. It infected a million of people worldwide. Hence, an attempt was made to identify natural compounds from Terminalia arjuna, having multiple medicinal values in Indian Ayurveda, to prevent the disease, using molecular docking, drug likeness prediction and ADME analysis.

Methods: SARS-CoV-2 main protein was retrieved from the PDB database. The ligands with poor binding and molecules that can affect docking were removed and docking is done with PyRx tool. ADME and drug likeness analysis were done using Swiss-ADME and Admetlab web server.

Results: Ramachandran plot analysis shows the statistical distribution of the combinations of the backbone dihedral angles ϕ and ψ of the protein. Molecular docking studies show five compounds from T. arjuna, which have potential binding affinity to resist the main protease Mpro by preventing proteolytic cleavage, translation, and replication of virus. ADMET profile and drug likeness prediction showed that, among these five compounds Triterpenoid and N-Desmethyl Sildenafil were safe and possess the drug-like properties.

Conclusion: The present study suggests that Triterpenoid and N-Desmethyl Sildenafil have specific binding affinity and they could inhibit main protease Mpro and also helps to manage the therapeutic strategies against COVID-19.

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