Article
How does each substituent functional group of oseltamivir lose its activity against virulent H5N1 influenza mutants?
Biophysical chemistry - 1 Nov 2009
Rungrotmongkol Thanyada, Udommaneethanakit Thanyarat, Malaisree Maturos, Nunthaboot Nadtanet, Intharathep Pathumwadee, Sompornpisut Pornthep, Hannongbua Supot
Abstract excerpt
To reveal the source of oseltamivir-resistance in influenza (A/H5N1) mutants, the drug-target interactions at each functional group were investigated using MD/LIE simulations. Oseltamivir in the H274Y mutation primarily loses the electrostatic and the vdW interaction energies at the -NH(3)(+) and -OCHEt(2) moieties corresponding to the weakened hydrogen-bonds and changed distances to N1 residues. Differentially,...
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