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Rapid structure-based identification of potential SARS-CoV-2 main protease inhibitors.

ABSTRACT: The COVID-19 outbreak has thrown the world into an unprecedented crisis. It has posed a challenge to scientists around the globe who are working tirelessly to combat this pandemic. We herein report a set of molecules that may serve as possible inhibitors of the SARS-CoV-2 main protease. To identify these molecules, we followed a combinatorial structure-based strategy, which includes high-throughput virtual screening, molecular docking and WaterMap calculations. The study was carried out using Protein Data Bank structures 5R82 and 6Y2G. DrugBank, Enamine, Natural product and Specs databases, along with a few known antiviral drugs, were used for the screening. WaterMap analysis aided in the recognition of high-potential molecules that can efficiently displace binding-site waters. This study may help the discovery and development of antiviral drugs against SARS-CoV-2.

SUBMITTER: Sobhia ME

PROVIDER: S-EPMC8240652 | biostudies-literature | 2021 Sep

REPOSITORIES: biostudies-literature

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Rapid structure-based identification of potential SARS-CoV-2 main protease inhibitors.

Sobhia M Elizabeth ME Kumar G Siva GS Sivangula Srikanth S Ghosh Ketan K Singh Harmanpreet H Haokip Thongtinlal T Gibson Joseph J

Future medicinal chemistry 20210625 17

The COVID-19 outbreak has thrown the world into an unprecedented crisis. It has posed a challenge to scientists around the globe who are working tirelessly to combat this pandemic. We herein report a set of molecules that may serve as possible inhibitors of the SARS-CoV-2 main protease. To identify these molecules, we followed a combinatorial structure-based strategy, which includes high-throughput virtual screening, molecular docking and WaterMap calculations. The study was carried out using Pr ...[more]

PMID: 34169728

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