Pharmacophore modeling, 3D-QSAR studies, and in-silico ADME prediction of pyrrolidine derivatives as neuraminidase inhibitors.
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.
Jie
J
Zhang
Xiaoyan
X
Pan
Chen
C
Wang
Fang
F
Wang
Pengfei
P
Li
Wenfang
W
Xu
Langchong
L
He
D004791:Enzyme Inhibitors / Q000737:chemistry* / Q000493:pharmacokinetics; D008958:Models, Molecular; D009439:Neuraminidase / Q000037:antagonists & inhibitors* / Q000378:metabolism; D011759:Pyrrolidines / Q000737:chemistry* / Q000493:pharmacokinetics; D021281:Quantitative Structure-Activity Relationship; D012984:Software
D004791:Enzyme Inhibitors; D011759:Pyrrolidines; D009439:Neuraminidase; C032519:pyrrolidine