Computational screening of FDA approved drugs of fungal origin that may 
interfere with SARS-CoV-2 spike protein activation, viral RNA replication, and 
post-translational modification: a multiple target approach

Singh, R; Gautam, A; Chandel, S; Sharma, V; Ghosh, A; Dey, D; Roy, S; Ravichandiran, V; Ghosh, D

doi:10.1007/s40203-021-00089-8

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Computational screening of FDA approved drugs of fungal origin that may interfere with SARS-CoV-2 spike protein activation, viral RNA replication, and post-translational modification: a multiple target approach

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Gautam, A
IMPRS From Molecules to Organisms, Max Planck Institute for Developmental Biology, Max Planck Society;

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Citation

Singh, R., Gautam, A., Chandel, S., Sharma, V., Ghosh, A., Dey, D., et al. (2021). Computational screening of FDA approved drugs of fungal origin that may interfere with SARS-CoV-2 spike protein activation, viral RNA replication, and post-translational modification: a multiple target approach. In Silico Pharmacology, 9(1): 27. doi:10.1007/s40203-021-00089-8.

Cite as: https://hdl.handle.net/21.11116/0000-000A-3BD2-7

Abstract

Coronavirus spread is an emergency reported globally, and a specific treatment strategy for this significant health issue is not yet identified. COVID-19 is a highly contagious disease and needs to be controlled promptly as millions of deaths have been reported. Due to the absence of proficient restorative alternatives and preliminary clinical restrictions, FDA-approved medications can be a decent alternative to deal with the coronavirus malady (COVID-19). The present study aims to meet the imperative necessity of effective COVID-19 drug treatment with a computational multi-target drug repurposing approach. This study focused on screening the FDA-approved drugs derived from the fungal source and its derivatives against the SARS-CoV-2 targets. All the selected drugs showed good binding affinity towards these targets, and out of them, bromocriptine was found to be the best candidate after the screening on the COVID-19 targets. Further, bromocriptine is analyzed by molecular simulation and MM-PBSA study. These studies suggested that bromocriptine can be the best candidate for TMPRSS2, Main protease, and RdRp protein.