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Drug Repurposing Approach against Novel Coronavirus Disease (COVID-19) through Virtual Screening Targeting SARS-CoV-2 Main Protease by Chowdhury, Kamrul Hasan ;Chowdhury, Md. Riad ;Mahmud, Shafi ;Tareq, Abu Montakim ;Hanif, Nujhat Binte ;Banu, Naureen ;Reza, A. S. M. Ali ;Emran, Talha Bin ;Simal-Gandara, Jesus is a Biochemistry, Genetics and Molecular Biology article available to read on EtoBox.

What is Drug Repurposing Approach against Novel Coronavirus Disease (COVID-19) through Virtual Screening Targeting SARS-CoV-2 Main Protease about?

Novel coronavirus disease (COVID-19) was identified from China in December 2019 and spread rapidly through human-to-human transmission, affecting so many people worldwide. Until now, there has been no specific treatment against the disease and repurposing of the drug. Our investigation aimed to screen potential inhibitors against coronavirus for the repurposing of drugs. Our study analyzed sequence comparison among SARS-CoV, SARS-CoV-2, and MERS-CoV to determine the identity matrix using discovery studio. SARS-CoV-2 Mpro was targeted to generate an E-pharmacophore hypothesis to screen drugs from the DrugBank database having similar features. Promising drugs were used for docking-based virtual screening at several precisions. Best hits from virtual screening were subjected to MM/GBSA analysis to evaluate binding free energy, followed by the analysis of binding interactions. Furthermore, the molecular dynamics simulation approaches were carried out to assess the docked complex’s conformational stability. A total of 33 drug classes were found from virtual screening based on their docking scores. Among them, seven potential drugs with several anticancer, antibiotic, and immunometabolic

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Author

Chowdhury, Kamrul Hasan ;Chowdhury, Md. Riad ;Mahmud, Shafi ;Tareq, Abu Montakim ;Hanif, Nujhat Binte ;Banu, Naureen ;Reza, A. S. M. Ali ;Emran, Talha Bin ;Simal-Gandara, Jesus

Publisher

MDPI AG

Published

2020

Language

EN

Field

Biochemistry, Genetics and Molecular Biology (Life Sciences)