文献类型：期刊文献

英文题名：QSAR Study of SMMC7721 Inhibitors from Diterpenoids with a Dehydroabietyl Skeleton

作者：Rao, Xiaoping[1] Song, Zhanqian[1] Wang, Zongde[2] Wu, Yong[2] Shang, Shibin[1] He, Ling[3] Huang, Qin[1]

第一作者：饶小平

通信作者：Rao, XP[1]|[a0005b2996927fc131f05]饶小平;

机构：[1]Chinese Acad Forestry, Inst Chem Ind Forest Prod, Nanjing 210042, Jiangsu, Peoples R China;[2]Jiangxi Agr Univ, Coll Landscape Architechure & Art, Nanchang 330045, Peoples R China;[3]China Pharmaceut Univ, Dept Pharmacol, Nanjing 210009, Jiangsu, Peoples R China

年份：2012

卷号：9

期号：2

起止页码：177-184

外文期刊名：LETTERS IN DRUG DESIGN & DISCOVERY

收录：;Scopus(收录号：2-s2.0-84863236750);WOS:【SCI-EXPANDED(收录号:WOS:000300610600007)】；

基金：This research was financially supported by grants from Natural Science Foundation of Jiangsu Provence (no. 2011112) and Forestry Commonwealth Industry Special Foundation of China (no. 200704008).

语种：英文

外文关键词：QSAR; Dehydroabietyl skeleton; SMMC7721 cells; Antitumor activity; Codessa; Best multilinear regression

摘要：A series of SMMC7721 inhibitors with a dehydroabietyl skeleton were synthesized from dehydroabietic acid and dehydroabietylamine, respectively. Their preliminary biological tests show promising antitumor activities against SMMC7721 cells. The molecular structural features of compounds are presented by molecular descriptors (geometrical, topological, quantum mechanical, and electronic) calculated using the Codessa software. Statistical modeling is built by using Codessa software using its best multilinear regression method to reveal the quantitative relationship between the structure and the biological activity. The results from the QSAR analyzes show the antitumor activity against SMMC7721 cells of the studied compounds is strongly dependent on Max atomic orbital electronic population, Max resonance energy for a C-C bond, Min nucleoph. react. index for a C atom and Max atomic state energy for a C atom. Such results are of great benefit to synthetic efforts to discover better SMMC7721 inhibitors.