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image of Identification of Potential FDA-Approved Inhibitors of SARS-CoV-2 Helicase Through a Multistep In Silico Approach: A Promising Prospect for COVID-19 Treatment

Abstract

Introduction

In this research aiming at combating COVID-19, we employed advanced computer-based methods to identify potential inhibitors of SARS-CoV-2 helicase from a pool of 3009 clinical and FDA-approved drugs. Method: To narrow down the candidates, we focused on , the helicase’s co-crystallized ligand, and sought compounds with chemical structures akin to within the examined drugs. The initial phase of our study involved molecular fingerprinting in addition to structure similarity studies. Results: Once the compounds most closely resembling (29 compounds) were identified, we conducted various studies to investigate and validate the binding potential of these selected compounds to the protein’s active site. The subsequent phase included molecular docking, molecular dynamic (MD) simulations, and MM-PBSA studies against the SARS-CoV-2 helicase (PDB ID: 5RMM).

Conclusion

Based on our analyses, we identified nine compounds with promising potential as SARS-CoV-2 helicase inhibitors, namely aniracetam, aspirin, chromocarb, cinnamic acid, lawsone, loxoprofen, phenylglyoxylic acid, and antineoplaston A10. The findings of this research help the scientific community to further investigate these compounds, both and .

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2024-11-28
2024-12-24

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Identification of Potential FDA-Approved Inhibitors of SARS-CoV-2 Helicase Through a Multistep In Silico Approach: A Promising Prospect for COVID-19 Treatment
Bentham Science Publishers ; https://doi.org/10.2174/0115734064318640241112071225
/content/journals/mc/10.2174/0115734064318640241112071225
/content/journals/mc/10.2174/0115734064318640241112071225
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  • Article Type:     Research Article
Keywords: SARS-CoV-2 helicase ; structural similarity ; MD simulations ; MM-PBSA ; FDA-approved drugs ; molecular docking ; molecular fingerprinting

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