October 3, 2025MoleculesOpen Access

Computational Discovery of Potent Nucleoprotein Inhibitors for Influenza A Virus: Validation Through QM/MM Analysis and Experimental Binding Assays

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The research reveals high-affinity nucleoprotein inhibitors in influenza A virus, suggesting effective virtual screening methods.

Promising nucleoprotein inhibitors were identified through virtual screening and computational analysis.
Experimental validation showed compounds 8, 13, and 14 had dissociation constants of 7.85 × 10−5 M, 3.82 × 10−5 M, and 6.97 × 10−5 M.
Molecular dynamics and QM/MM analysis provided insights on the binding modes and interactions of the inhibitors.
Finding effective nucleoprotein inhibitors may enable the design of broad-spectrum anti-influenza therapeutics.

Liu et al. (2025) studied this question.

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