Insights from integrated covalent docking and molecular dynamics simulations of nirmatrelvir analogs as potential SARS-CoV-2 M^pro inhibitors.

ABSTRACT: The COVID-19 epidemic has posed a considerable challenge to the worldwide economy and public health, underscoring the crucial demand for developing effective antiviral medications. The SARS-CoV-2 main protease (M^pro) is a vital enzyme for antiviral drugs because of its fundamental function in viral reproduction. Nirmatrelvir (PF-07321332), a nitrile-based covalent ligand of M^pro, has garnered significant interest because it demonstrates additive efficacy when co-administered with ritonavir and is known as Paxlovid. Herein, forty-five nirmatrelvir analogs collected from the PubChem database were mined against M^pro utilizing covalent docking computations. Initially, the reliability of the AutoDock4.2.6 software in predicting M^pro-ligand binding mod

SUBMITTER: Ibrahim MAA 

PROVIDER: S-EPMC12594805 | biostudies-literature | 2025 Nov

REPOSITORIES: biostudies-literature