Virtual High Throughput Screening to find Suitable Inhibitors for SARSCoV- 2 Main Protease

Author(s): Upasana Phukan, Nakul Neog, Minakshi Puzari, Mohan Sharma, Saurov Mahanta, Pankaj Chetia*

Journal Name: Anti-Infective Agents
Formerly Anti-Infective Agents in Medicinal Chemistry

Volume 19 , Issue 2 , 2021

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Graphical Abstract:


Background: COVID-19 caused by SARS-CoV-2 virus which originated in Wuhan and quickly spread across various countries has taken the form of a pandemic. It is now a major health concern worldwide and finding a solution to this problem is of utmost importance. Understanding its origin, transmission, and interaction with different compounds is essential to find probable inhibitors.

Objective: The objective of our study was to search for potential inhibitors of the main protease of SARS-CoV-2 and to assess their drug-like properties.

Methods: In our study, 1909 ligands were filtered through the Lipinski filter and their ADMET properties along with mutagenic nature were analyzed. They were screened for inhibitory activity against the Main Protease of SARS-CoV-2 using BIOVIA Discovery studio.

Results: After virtual high throughput screening, two compounds- apigenin and N-(4-bromophenyl)- 7-hydroxy-2-iminochromene-3-carboxamide were found to have promising binding energies as well as –CDOCKER energy scores compared to the reported inhibitor.

Conclusion: Apigenin seems to be a potential candidate against the main protease of SARS-CoV-2 and must be considered for further experiments.

Keywords: Corona, COVID-19, SARS-CoV-2, protease, virtual high throughput screening, BIOVIA.

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Article Details

Year: 2021
Published on: 25 September, 2020
Page: [209 - 214]
Pages: 6
DOI: 10.2174/2211352518999200925152725
Price: $25

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