Virtual Screening and Molecular Dynamics Simulation Study of Influenza Polymerase PB2 Inhibitors.

ABSTRACT: Influenza A virus is the main cause of worldwide epidemics and annual influenza outbreaks in humans. In this study, a virtual screen was performed to identify compounds that interact with the PB2 cap-binding domain (CBD) of influenza A polymerase. A virtual screening workflow based on Glide docking was used to screen an internal database containing 8417 molecules, and then the output compounds were selected based on solubility, absorbance, and structural fingerprints. Of the 16 compounds selected for biological evaluation, six compounds were identified that rescued cells from H1N1 virus-mediated death at non-cytotoxic concentrations, with EC50 values ranging from 2.5-55.43 μM, and that could bind to the PB2 CBD of H1N1, with Kd values ranging from 0.081-1.53 μM. Molecular dynamics (MD) sim

SUBMITTER: Zong K 

PROVIDER: S-EPMC8623395 | biostudies-literature | 2021 Nov

REPOSITORIES: biostudies-literature