Identification of Influenza PA_N Endonuclease Inhibitors via 3D-QSAR Modeling and Docking-Based Virtual Screening.

ABSTRACT: Structural and biochemical studies elucidate that PA_N may contribute to the host protein shutdown observed during influenza A infection. Thus, inhibition of the endonuclease activity of viral RdRP is an attractive approach for novel antiviral therapy. In order to envisage structurally diverse novel compounds with better efficacy as PA_N endonuclease inhibitors, a ligand-based-pharmacophore model was developed using 3D-QSAR pharmacophore generation (HypoGen algorithm) methodology in Discovery Studio. As the training set, 25 compounds were taken to generate a significant pharmacophore model. The selected pharmacophore Hypo1 was further validated by 12 compounds in the test set and was used as a query model for further screening of 1916 compounds containing 71 HIV-1 integ

SUBMITTER: Zhang C 

PROVIDER: S-EPMC8659138 | biostudies-literature | 2021 Nov

REPOSITORIES: biostudies-literature