Trifluorophenyl-based inhibitors of dipeptidyl peptidase-IV as antidiabetic agents: 3D-QSAR COMFA, CoMSIA methodologies

被引：5

作者：

Sharma M.C. ^{[1
]}

Jain S. ^{[1
]}

Sharma R. ^{[1
]}

机构：

[1] School of Pharmacy, Devi Ahilya Vishwavidyalaya, Indore, 452001, Madhya Pradesh

来源：

Network Modeling Analysis in Health Informatics and Bioinformatics | 2018年 / 7卷 / 1期

关键词：

3D-QSAR; CoMFA; CoMSIA; DPP-IV; PLS; Trifluorophenyl derivatives;

D O I：

10.1007/s13721-017-0163-8

中图分类号：

学科分类号：

摘要：

3D-QSAR CoMFA and CoMSIA studies were performed on a set of trifluorophenyl derivatives as dipeptidyl peptidase IV inhibitors. Based on the results, predictive QSAR models were established, with cross-validated coefficient values (q2) up to 0.879 for CoMFA. CoMSIA model developed using combination of steric, electrostatic, hydrophobic, hydrogen bond donor and hydrogen bond acceptor features has shown q2 (cross-validated) 0.875. These developed models may be useful in the identification and optimization of novel scaffolds with potent dipeptidyl peptidase IV activity. © 2017, Springer-Verlag GmbH Austria, part of Springer Nature.

引用

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