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Volume 2, Issue 2
  • ISSN: 2666-0016
  • E-ISSN: 2666-0008

Abstract

The global spread of SARS-CoV-2 and the mortality it has caused have prompted research organizations to develop novel medications to fight against COVID-19. The main protease (Mpro) of SARS-CoV-2 is crucial to the virus’s replication and propagation in host cells. Therefore, it is a promising therapeutic target.

There are officially no certified specific drugs or available interventions for COVID-19 infection. Repurposing standard pharmaceutical drugs for COVID-19 is a promising strategy to identify potent therapeutic candidates quickly.

The NCI (National Cancer Institute) database compounds, COVID-19 Mpro, and the reference ligand were prepared, and the docking, ADMET, and MMGBSA analyses were carried out using Maestro (Schrödinger Suite).

The study shows the results after screening NCI molecules (265,242) against COVID-19 Mpro. Compounds NCI19775, NCI226834, NCI115535, NCI270893, NCI89644, NCI332542, NCI617217, NCI43927, NCI67474, NCI250293, and NCI59266 fit in the active site of the COVID-19 Mpro, showing a tighter interaction than the reference ligand X77. The docking score of these NCI compounds is also higher than X77. As a result, these compounds could be promising anti-COVID Mpro agents. (6,6-bis (benzylthio) hexane-1,2,3,4,5-pentaol)was shown to be a more potent inhibitor of COVID-19 main protease, and the outcomes also exhibit the potential for NCI compounds to interact with COVID Mpro.

Our computational strategy identified promising and efficacious SARS-CoV-2 inhibitors that could be investigated further in clinical trials.

© 2022 Bentham Science Publishers
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2022-03-30
2025-03-17

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/content/journals/ccchem/10.2174/2666001602666220127102907
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Identification of Novel Inhibitors of SARS-CoV-2 Mpro from NCI Database by a Drug Repurposing Approach
Curr Chin Chem 2, e270122200571 (2022); https://doi.org/10.2174/2666001602666220127102907
/content/journals/ccchem/10.2174/2666001602666220127102907
/content/journals/ccchem/10.2174/2666001602666220127102907
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  • Article Type:     Research Article
Keyword(s): COVID-19; drug-repurposing; main protease; molecular docking; NCI compounds; SARS-CoV-2

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