Discovery of Influenza Neuraminidase Inhibitors: Structure-Based Virtual Screening and Biological Evaluation of Novel Chemotypes.

ABSTRACT: Neuraminidase (NA) decorates the surface of the influenza virus, exerting a sialidase activity that enables the viral particle to be released in the host cell. Numerous sialic-based antiviral agents competitively bind to the NA cavity and are marketed worldwide for the treatment of Influenza A infection. We designed and validated a structure-based pharmacophore model for influenza neuraminidase (NA), which guided a virtual screening campaign against an in-house library of compounds already available for testing. This fast and cost-effective in silico strategy resulted in the identification of seven candidates possessing indole or isoquinoline chemical core. In vitro assays confirmed their favorable cytotoxicity profiles and identified only one, the 1-(1H-indol-3-ylcarbonyl)-3-piperi

SUBMITTER: Gitto R 

PROVIDER: S-EPMC12693396 | biostudies-literature | 2025 Dec

REPOSITORIES: biostudies-literature