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LETTER
RESEARCH SUPPORT, NON-U.S. GOV'T
Pharmacophore modeling, 3D-QSAR studies, and in-silico ADME prediction of pyrrolidine derivatives as neuraminidase inhibitors.
Chemical Biology & Drug Design 2012 March
Neuraminidase (NA) is a major glycoprotein of influenza virus which is essential for viral infection. It offers a potential target for antiviral drug development. To develop potent NA inhibitors, pharmacophore models were generated by genetic algorithm with linear assignment for hypermolecular alignment of data sets. 3D-QSAR studies were carried out on 49 molecules. Both comparative molecular field analysis (q(2) = 0.720 and r(2) = 0.947) and comparative molecular similarity indices analysis (q(2) = 0.644 and r(2) = 0.885) yielded reasonable results. A preliminary pharmacokinetic profile of these neuraminidase inhibitors was predicted using Volsurf module.
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