Protein reliability analysis and virtual screening of natural inhibitors for SARS-CoV-2 main protease (M^pro) through docking, molecular mechanic & dynamic, and ADMET profiling.

ABSTRACT: Due to an outbreak of COVID-19, the number of research papers devoted to in-silico drug discovery of potential antiviral drugs is increasing every day exponentially. Still, there is no specific drug to prevent or treat this novel coronavirus (SARS-CoV-2) disease. Thus, the screening for a potential remedy presents a global challenge for scientists. Up to date over a hundred crystallographic structures of SARS-CoV-2 M^pro have been deposited to Protein Data Bank. With many known proteins, the demand for a reliable target has become higher than ever, so as the choice of an efficient computational methods. Therefore, in this study comparative methods have been used for receptor-based virtual screening, targeting 9 selected structures of viral M^pro. Reliability anal

SUBMITTER: Kapusta K 

PROVIDER: S-EPMC7484579 | biostudies-literature | 2021 Oct

REPOSITORIES: biostudies-literature