<i>In silico</i> determination of novel SARS-CoV-2 envelope protein ion channel inhibitors.

ABSTRACT: The SARS-CoV-2 envelope protein (2-E^PRO), a viroporin crucial for viral pathogenesis, is a promising target for antiviral drug development as it is highly conserved and functionally important. Although it is a promising therapeutic target for the treatment of COVID-19, it has often been overlooked in previous studies. In this study, a high-throughput virtual screening of nearly one billion compounds was performed, followed by rigorous filtering and re-docking. Eight best-scoring and chemically versatile lead candidates were identified. In molecular dynamics simulations, three of these ligands showed stable protein-ligand complexes occupying the 2-E^PRO channel pore. Among these, ZINC001799167680 (L3) and ZINC001081252239 (L2) exhibited the strongest binding affinity, w

SUBMITTER: Kobe N 

PROVIDER: S-EPMC12268682 | biostudies-literature | 2025

REPOSITORIES: biostudies-literature