Comparative Molecular Field Analysis(CoMFA) of Curcumin-related Compounds for Anticancer Activity

作     者：周代营 杜志云 汤志恺 郑希 丁宁 郑俊霞 王辉 张焜 

作者机构：Allan H. Conney Laboratory for Anticancer Research Institute of Natural Medicinal Chemistry & Green Chemistry Guangdong University of Technology Guangdong Food and Drug Vocational College Susan Lehman Cullman Laboratory for Cancer Research Department of Chemical Biology Ernest Mario School of Pharmacy Rutgers The State University of New Jersey Guangzhou Improve Medical Technology Co. Ltd. 

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

年 卷 期：2014年第33卷第2期

页      面：179-188页

核心收录：

学科分类：1007[医学-药学(可授医学、理学学位)] 0703[理学-化学] 10[医学] 

基　　金：Supported by the National Natural Science Foundation of China(21272043,8127452) Science and Technology Planning Project of Guangdong Province(2011B090400573,2012B091000170) Guangdong Natural Science Foundation(S2011010004967) 

主　　题：curcumin-related compounds QSAR CoMFA anticancer activity Panc-1 HT-29 

摘      要：Three-dimensional （3D） quantitative structure-activity relationship （QSAR） studies of 44 curcumin-related compounds have been carried out based on our previously reported result for their anticancer activity against pancreas cancer Panc-I cells and colon cancer HT-29 cells. The established 3D-QSAR models from the comparative molecular field analysis （CoMFA） in training set showed not only significant statistical quality, but also satisfying predictive ability, with high correlation coefficient values （R12= 0.911, R22= 0.985） and cross-validation coefficient values （q2= 0.580, q22= 0.722）. Based on the CoMFA contour maps, some key structural factors responsible for anticancer activity of these series of compounds were revealed. The results provide some useful theoretical references for understanding the mechanism of action, designing new curcumin-related compounds with anticancer activity and predicting their activities prior to synthesis.