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In silico discovery of SARS-CoV-2 main protease inhibitors from the carboline and quinoline database.

ABSTRACT: Aim: SARS-CoV-2 caused more than 3.8 million deaths according to the WHO. In this urgent circumstance, we aimed at screening out potential inhibitors targeting the main protease of SARS-CoV-2. Materials & methods: An in-house carboline and quinoline database including carboline, quinoline and their derivatives was established. A virtual screening in carboline and quinoline database, 50 ns molecular dynamics simulations and molecular mechanics Poisson-Boltzmann surface area calculations were carried out. Results: The top 12 molecules were screened out preliminarily. The molecular mechanics Poisson-Boltzmann surface area ranking showed that p59_7m, p12_7e, p59_7k stood out with the lowest binding energies of -24.20, -17.98, -17.67 kcal/mol, respectively. Conclusion: The study provides powerful in silico results that indicate the selected molecules are valuable for further evaluation as SARS-CoV-2 main protease inhibitors.

SUBMITTER: Muhtar E

PROVIDER: S-EPMC8293686 | biostudies-literature | 2021 Jul

REPOSITORIES: biostudies-literature

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In silico discovery of SARS-CoV-2 main protease inhibitors from the carboline and quinoline database.

Muhtar Eldar E Wang Mengyang M Zhu Haimei H

Future virology 20210720

Aim: SARS-CoV-2 caused more than 3.8 million deaths according to the WHO. In this urgent circumstance, we aimed at screening out potential inhibitors targeting the main protease of SARS-CoV-2. Materials & methods: An in-house carboline and quinoline database including carboline, quinoline and their derivatives was established. A virtual screening in carboline and quinoline database, 50 ns molecular dynamics simulations and molecular mechanics Poisson-Boltzmann surface area calculat ...[more]

PMID: 34306166

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