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Discovering Influenza Virus Neuraminidase Inhibitors via Computational and Experimental Studies. | LitMetric

Discovering Influenza Virus Neuraminidase Inhibitors via Computational and Experimental Studies.

ACS Omega

Department of Biochemistry and Molecular Biology, College of Medicine, Chang Gung University, Kweishan, Taoyuan 333, Taiwan.

Published: December 2024

AI Article Synopsis

Article Abstract

Influenza A and B viruses spread out worldwide, causing several global concerns. Discovering neuraminidase inhibitors to prevent influenza A and B viruses is thus of great interest. In this work, a machine learning model was trained and tested to evaluate the ligand-binding affinity to neuraminidase. The model was then used to predict the binding affinity of compounds from the CHEMBL database, which is a manually curated database of bioactive molecules with drug-like properties. The physical insights into the binding process of ligands to neuraminidase were clarified via molecular docking and molecular dynamics simulations. Experimental investigation on enzymatic activity validated our computational results and suggested that 2 compounds were potential inhibitors of neuraminidase of the influenza A and B viruses.

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Source
http://www.ncbi.nlm.nih.gov/pmc/articles/PMC11635487PMC
http://dx.doi.org/10.1021/acsomega.4c07194DOI Listing

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