Drugs Repurposing Using QSAR, Docking and Molecular Dynamics for Possible Inhibitors of the SARS-CoV-2 M^pro Protease.

ABSTRACT: Wuhan, China was the epicenter of the first zoonotic transmission of the severe acute respiratory syndrome coronavirus clade 2 (SARS-CoV-2) in December 2019 and it is the causative agent of the novel human coronavirus disease 2019 (COVID-19). Almost from the beginning of the COVID-19 outbreak several attempts were made to predict possible drugs capable of inhibiting the virus replication. In the present work a drug repurposing study is performed to identify potential SARS-CoV-2 protease inhibitors. We created a Quantitative Structure-Activity Relationship (QSAR) model based on a machine learning strategy using hundreds of inhibitor molecules of the main protease (M^pro) of the SARS-CoV coronavirus. The QSAR model was used for virtual screening of a large list of drugs from the Dr

SUBMITTER: Tejera E 

PROVIDER: S-EPMC7664330 | biostudies-literature | 2020 Nov

REPOSITORIES: biostudies-literature