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Computational Study Of Binding Of Oseltamivir To Neuraminidase Mutants Of Influenza A Virus, Muhammad Arba, Sri Wahyuli, Setyanto Tri Wahyudi, Amir Karton, Chun Wu

Faculty Scholarship for the College of Science & Mathematics

Oseltamivir (OTV), which targets the neuraminidase (NA) of Influenza A virus (IAV), has been reported to develop resistance. Here, we performed a computational study on the binding modes of OTV in the wild-type and popular mutants of IAV NA (E119A, E119D, E119G, H274Y, I117T, I117V, I117V-E119A, K150N, N294S, R292K, V116A, and Y252H). The Arg118, Glu119, Asp151, Arg152, Glu276, Arg292, and Arg371 were identified as crucial interacting residues with the drug. The energy decomposition analysis showed that with few exceptions, the dispersion interaction is the dominant interaction, followed by the charge-transfer and polarization interactions. The affinities for OTV were greatly reduced …