tetano
Editor, Senior Moderator
Chem Biol Drug Des. 2011 Dec 16. doi: 10.1111/j.1747-0285.2011.01299.x. [Epub ahead of print]
Pharmacophore modeling, 3D-QSAR studies and in-silico ADME prediction of pyrrolidine derivatives as neuraminidase inhibitors.
Zhang J, Pan X, Wang C, Wang F, Li P, Xu W, He L.
Source
College of Medicine, Xi'an Jiaotong University, No. 76, Yanta West Road, Xi'an, Shaanxi Province, 710061, P.R. China Department of Medicinal Chemistry, School of Pharmacy, Shandong University, Ji'nan, Shandong 250012, P. R. China.
Abstract
Neuraminidase (NA) is a major glycoprotein of influenza virus which is essential for viral infection. It offers a potential target for antiviral drug development. In order to develop potent NA inhibitors, pharmacophore models were generated by GALAHAD. 3D-QSAR studies were carried out on 49 molecules. Both CoMFA (q(2) = 0.720 and r(2) = 0.947) and CoMSIA (q(2) = 0.644 and r(2) = 0.885) yielded reasonable results. A preliminary pharmacokinetic profile of these NAIs was predicted using Volsurf module. ? 2011 John Wiley & Sons A/S.
? 2011 John Wiley & Sons A/S.
PMID:
22222003
[PubMed - as supplied by publisher]
http://www.ncbi.nlm.nih.gov/pubmed/22222003
Pharmacophore modeling, 3D-QSAR studies and in-silico ADME prediction of pyrrolidine derivatives as neuraminidase inhibitors.
Zhang J, Pan X, Wang C, Wang F, Li P, Xu W, He L.
Source
College of Medicine, Xi'an Jiaotong University, No. 76, Yanta West Road, Xi'an, Shaanxi Province, 710061, P.R. China Department of Medicinal Chemistry, School of Pharmacy, Shandong University, Ji'nan, Shandong 250012, P. R. China.
Abstract
Neuraminidase (NA) is a major glycoprotein of influenza virus which is essential for viral infection. It offers a potential target for antiviral drug development. In order to develop potent NA inhibitors, pharmacophore models were generated by GALAHAD. 3D-QSAR studies were carried out on 49 molecules. Both CoMFA (q(2) = 0.720 and r(2) = 0.947) and CoMSIA (q(2) = 0.644 and r(2) = 0.885) yielded reasonable results. A preliminary pharmacokinetic profile of these NAIs was predicted using Volsurf module. ? 2011 John Wiley & Sons A/S.
? 2011 John Wiley & Sons A/S.
PMID:
22222003
[PubMed - as supplied by publisher]
http://www.ncbi.nlm.nih.gov/pubmed/22222003