文献类型：期刊文献

英文题名：A QSAR Study of the Acrylpimaric Acid Derivatives as the Inhibitors of NCI-H460

作者：Li, Jian[1] Xiao, Guomin[1] Shang, Shibin[2] Rao, Xiaoping[2]

第一作者：Li, Jian

通信作者：Xiao, GM[1]

机构：[1]Southeast Univ, Sch Chem & Chem Engn, Nanjing 211189, Jiangsu, Peoples R China;[2]Chinese Acad Forestry, Inst Chem Ind Forest Prod, Nanjing 210042, Jiangsu, Peoples R China

年份：2014

卷号：11

期号：1

起止页码：59-66

外文期刊名：LETTERS IN DRUG DESIGN & DISCOVERY

收录：;WOS:【SCI-EXPANDED(收录号:WOS:000327727900009)】；

基金：The author is grateful to the National Key Technology R&D Program in the 12th Five year Plan of China (No.2012BAD32B03) for financial support.

语种：英文

外文关键词：Acrylpimaric acid derivatives; Antitumor activity; Best multilinear regression; CODESSA; NCI-H460; QSAR

摘要：A quantitative structure-activity relationship (QSAR) of a series of acrylpimaric acid derivatives with antitumor activity on human lung cancer cells (NCI-H460) was performed by using CODESSA 2.7.15 software. Via a best multilinear regression analysis, the promising antitumor activity exhibited strong correlation with electrostatic and quantum-chemical descriptors of the compounds. According to the established QSAR equation, max net atomic charge for an N atom, min net atomic charge for an H atom, max net atomic charge for a C atom, tot hybridization composite of the molecular dipole, and number of occupied electronic levels of atoms are the most significant descriptors contributing to antitumor activity. This study provided significant insights that could be used in the further design of novel, potent inhibitors of NCI-H460.