文献类型：期刊文献

英文题名：The Docking Based 3D-QSAR Studies on Isoindolinone Derived Inhibitors of p53-MDM2 Binding

作者：Ying, Huazhou[2];Wu, Chunlei[1];Hu, Chunqi[1]

机构：[1]Shaoxing Univ, Coll Chem & Chem Engn, Shaoxing 312000, Peoples R China;[2]Hangzhou Disynth Technol Co Ltd, Hangzhou 310000, Zhejiang, Peoples R China

年份：2014

卷号：11

期号：1

起止页码：50

外文期刊名：LETTERS IN DRUG DESIGN & DISCOVERY

收录：SCI-EXPANDED(收录号：WOS:000327727900008)、、WOS

基金：This study was financially supported by Zhejiang Provincial Natural Science Foundation of China under Grant No. LQ13H300001. The authors also thank Prof. Yongzhou Hu Zhejiang University for help throughout this study.

语种：英文

外文关键词：p53-MDM2; Isoindolinone; 3D-QSAR; LibDock

外文摘要：MDM2 is the key negative regulator of p53 and an important validated target for anticancer drug discovery. Using the comparative molecular field analysis (CoMFA) and comparative molecular similarity indices analysis (CoMSIA) approaches, we performed LibDock based 3D-QSAR study on 42 isoindolinone derived MDM2 inhibitors for the first time. We found in CoMFA model including steric and electrostatic fields for the training set, the cross-validated q(2) value was 0.66 and the non-cross-validated r(2) value was 0.98, while, the cross-validated q(2) value was 0.58 and the non-cross-validated r(2) value was 0.96 in CoMSIA Model. These results indicated that the CoMFA and CoMSIA analyses are very useful tools in the development of more potent p53-MDM2 binding inhibitors.