Journal
MOLECULAR DIVERSITY
Volume 26, Issue 5, Pages 2631-2645Publisher
SPRINGER
DOI: 10.1007/s11030-021-10355-8
Keywords
3CLpro; COVID-19; Radial distribution function; QSAR; Drug repurposing; Paritaprevir
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Funding
- RFBR [20-53-80002]
- DST [20-53-80002]
- CNPq [20-53-80002]
- SAMRCA [20-53-80002]
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This study analyzed the structure and catalytic mechanism of the main protease 3CLpro in COVID-19. A machine learning model was used to conduct drug repurposing research, and several existing drugs were found to have potential inhibitory effects on this protease.
Coronavirus disease 2019 (COVID-19) is caused by novel severe acute respiratory syndrome coronavirus (SARS-CoV-2). Its main protease, 3C-like protease (3CLpro), is an attractive target for drug design, due to its importance in virus replication. The analysis of the radial distribution function of 159 3CLpro structures reveals a high similarity index. A study of the catalytic pocket of 3CLpro with bound inhibitors reveals that the influence of the inhibitors is local, perturbing dominantly only residues in the active pocket. A machine learning based model with high predictive ability against SARS-CoV-2 3CLpro is designed and validated. The model is used to perform a drug-repurposing study, with the main aim to identify existing drugs with the highest 3CLpro inhibition power. Among antiviral agents, lopinavir, idoxuridine, paritaprevir, and favipiravir showed the highest inhibition potential. [GRAPHICS] .
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