FDA-approved drugs as potential covalent inhibitors of key SARS-CoV-2 proteins: an in silico approach.

ABSTRACT:

Background/aim

The COVID-19 pandemic caused by SARS-CoV-2 necessitated rapid development of effective therapeutics, prompting this study to identify potential inhibitors targeting key viral and host proteins: RNA-dependent RNA polymerase (RdRp), main protease (Mpro), transmembrane serine protease 2 (TMPRSS2), and angiotensin-converting enzyme 2 (ACE2).

Methods

We used covalent docking and molecular dynamics (MD) simulations to screen FDA-approved compounds against these targets using diverse covalent reaction mechanisms. Top-ranking compounds underwent further evaluation through MD simulations to assess binding stability and conformational dynamics.

Results

Several promising drug repurposing candidates were identified: bremelanotide, lanreotide, histrelin, and leuprol

SUBMITTER: Serilmez M 

PROVIDER: S-EPMC12266346 | biostudies-literature | 2025

REPOSITORIES: biostudies-literature