Multi-conformation representation of Mpro identifies promising candidates for drug repurposing against COVID-19.

ABSTRACT: The COVID-19 main protease (Mpro), one of the conserved proteins of the novel coronavirus is crucial for its replication and so is a very lucrative drug target. Till now, there is no drug molecule that has been convincingly identified as the inhibitor of the function of this protein. The current pandemic situation demands a shortcut to quickly reach to a lead compound or a drug, which may not be the best but might serve as an interim solution at least. Following this notion, the present investigation uses virtual screening to find a molecule which is alraedy approved as a drug for some other disease but could be repurposed to inhibit Mpro. The potential of the present method of work to identify such a molecule, which otherwise would have been missed out, lies in the fact that instead of ju

SUBMITTER: Paul D 

PROVIDER: S-EPMC8052536 | biostudies-literature | 2021 Apr

REPOSITORIES: biostudies-literature