Searching for potential drugs against SARS-CoV-2 through virtual screening on several molecular targets.

ABSTRACT: The acute respiratory syndrome caused by the SARS-CoV-2, known as COVID-19, has been ruthlessly tormenting the world population for more than six months. However, so far no effective drug or vaccine against this plague have emerged yet, despite the huge effort in course by researchers and pharmaceutical companies worldwide. Willing to contribute with this fight to defeat COVID-19, we performed a virtual screening study on a library containing Food and Drug Administration (FDA) approved drugs, in a search for molecules capable of hitting three main molecular targets of SARS-CoV-2 currently available in the Protein Data Bank (PDB). Our results were refined with further molecular dynamics (MD) simulations and MM-PBSA calculations and pointed to 7 multi-target hits which we propose here for ex

SUBMITTER: Almeida JSFD 

PROVIDER: S-EPMC7876915 | biostudies-literature | 2022 Jul

REPOSITORIES: biostudies-literature