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• W2079879957 endingPage "2672" @default.
• W2079879957 startingPage "2667" @default.
• W2079879957 abstract "Computational molecular docking provides an efficient and innovative approach to examine small molecule and protein interactions. We have utilized this method to identify potential inhibitors of the H5N1 neuraminidase protein. Of the 20 compounds tested, 4-(4-((3-(2-amino-4-hydroxy-6-methyl-5-pyrimidinyl)propyl)amino)phenyl)-1-chloro-3-buten-2-one (1) (NSC89853) demonstrated the ability to inhibit viral replication at a level comparable to the known neuraminidase inhibitor oseltamivir. Compound 1 demonstrated efficacy across a number of cell-lines assays and in both the H1N1 and H5N1 viruses. The predicted binding of 1 to the known H5N1 neuraminidase structure indicates a binding interface largely nonoverlapping with that of oseltamivir or another neuraminidase inhibitor zanamivir. These results indicate that 1 or similar molecules would remain effective in the presence of virus mutations conferring resistance to either oseltamivir or zanamivir and also vice versa." @default.
• W2079879957 created "2016-06-24" @default.
• W2079879957 creator A5000308315 @default.
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• W2079879957 date "2009-04-15" @default.
• W2079879957 modified "2023-10-14" @default.
• W2079879957 title "A Novel Small-Molecule Inhibitor of the Avian Influenza H5N1 Virus Determined through Computational Screening against the Neuraminidase" @default.
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• W2079879957 doi "https://doi.org/10.1021/jm800455g" @default.
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• W2079879957 hasPublicationYear "2009" @default.
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