Open AccessPotential inhibitors of protease 3CLpro virus COVID-19: drug reposition
Author(s) -
V. S. Skvortsov,
Dmitry S. Druzhilovskiy,
A. V. Veselovsky
Publication year - 2020
Publication title -
biomedical chemistry: research and methods
Language(s) - English
Resource type - Journals
ISSN - 2618-7531
DOI - 10.18097/bmcrm00124
Subject(s) - telaprevir , indinavir , virtual screening , protease , drug , pharmacology , virology , protease inhibitor (pharmacology) , docking (animal) , covid-19 , virus , drug discovery , chemistry , medicine , hepatitis c virus , ribavirin , enzyme , viral load , biochemistry , disease , antiretroviral therapy , infectious disease (medical specialty) , nursing , pathology
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