Potential Inhibitors of Protease 3CLpro Virus COVID-19: Drug Reposition

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Published: Apr 29, 2020
DOI: https://doi.org/10.18097/BMCRM00124
Keywords:
molecular dynamics; docking; drug reposition; inhibitor; protease; COVID-19

Main Article Content

V.S. Skvortsov
Institute of Biomedical Chemistry, 10 Pogodinskaya str., Moscow, 119121 Russia; Institute of Physiologically Active Compounds, Chernogolovka 142432, Russia
D.S. Druzhilovskiy
Institute of Biomedical Chemistry, 10 Pogodinskaya str., Moscow, 119121 Russia
A.V. Veselovsky
Institute of Biomedical Chemistry, 10 Pogodinskaya str., Moscow, 119121 Russia; Institute of Physiologically Active Compounds, Chernogolovka 142432, Russia

Abstract

Pneumonia caused by the COVID-19 virus has led to quick search of drugs that would able to block the spread of this virus. A standard way of drug development is a long process. One approach that can significantly accelerate drug development is drug reposition. In this study a virtual screening of the database of approved drugs has been used for search inhibitors against 3СLpro COVID-19, the main protease of COVID-19. Molecular docking, simulation of molecular dynamics and binding energy estimation by MM-GBSA method allowed to select several compounds for further experimental testing. The most promising drugs are the HIV protease inhibitor Indinavir, the inhibitor of protease hepatitis C Telaprevir, the antiulcer drug Dalargin, and the ErB receptor tyrosine kinase inhibitor Neratinib

Article Details

How to Cite
Skvortsov, V., Druzhilovskiy, D., & Veselovsky, A. (2020). Potential Inhibitors of Protease 3CLpro Virus COVID-19: Drug Reposition. Biomedical Chemistry: Research and Methods, 3(1), e00124. https://doi.org/10.18097/BMCRM00124
Issue
Vol. 3 No. 1 (2020)
Section
EXPERIMENTAL RESEARCH

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