3D-QSAR Models of Anti-tumor Activity for Histone Deacetylase Inhibitors Containing Dihydropyridin-2-one

作     者：FENG Hui DU Xi-Hua CHEN Yan FENG Chang-Jun 冯惠;堵锡华;陈艳;冯长君

作者机构：School of Chemistry&Chemical EngineeringXuzhou University of TechnologyXuzhouJiangsu 221018China 

出 版 物：《Chinese Journal of Structural Chemistry》 (结构化学（英文）)

年 卷 期：2020年第39卷第5期

页      面：855-860页

核心收录：

学科分类：1007[医学-药学(可授医学、理学学位)] 1006[医学-中西医结合] 100706[医学-药理学] 0703[理学-化学] 100602[医学-中西医结合临床] 10[医学] 

基　　金：supported by the National Natural Science Foundation of China(21075138) special fund of State Key Laboratory of Structure Chemistry(20160028) 

主　　题：dihydropyridin-2-one histone deacetylase inhibitor anti-tumor activity 3D-QSAR comparative molecular field analysis 

摘      要：A 3D-QSAR study was conducted to analyze the anti-tumor activity(pHs,s=1,6)of dihydropyridin-2-one containing histone deacetylase inhibitor(DHDACi)to histone deacetylase(HDACs,s=1,6)by the comparative molecular field analysis(CoMFA)*** predicting model was established based on the training set of 22 compounds,which was verified by the test set of 6 compounds containing template *** results showed that the contributions of steric and electrostatic fields to pH1 are 37.6%and 62.4%,and those to pH6 are 44.6%and 55.4%,*** coefficients of the cross-validation(Rcv2)and the non cross-validation(R2)are 0.574 and 0.947 for pH1,and 0.488 and 0.884 for pH6,*** models were then used to predict the activities of the compounds for the training and testing *** results indicated that the models had strong stability and good *** on the 3D contour maps,several new potential inhibitors with higher anti-tumor activity were ***,the effectiveness of these potential inhibitors is still needed to be verified by the experimental results.