Structure-based 3-D-QSAR analysis of marine indole alkaloids.
A 3-D-QSAR study has been performed on these indole alkaloid derivatives to correlate their chemical structures with their observed antitumor activity against IGROV1. Due to the absence of information on their active mechanism, comparative molecular field analysis (CoMFA) has been applied. A model able to well correlate the antitumor activity with the chemical structures of mono and bis(indole) alkaloids 1-18 has been developed which is potentially helpful in the design of novel and more potent antitumor agents.
Jiang
Biao
B
Shanghai Institute of Organic Chemistry, Chinese Academy of Sciences, 354 Fenglin Road, Shanghai 200 032, China. jiangb@pub.sioc.ac.cn
Xiong
Wen-Nan
WN
Yang
Cai-Guang
CG
Jiang
Hua-Liang
HL
Cheng
Feng
F
Chen
Kai-Xian
KX
D000470:Alkaloids / Q000737:chemistry* / Q000494:pharmacology; D000970:Antineoplastic Agents / Q000737:chemistry* / Q000494:pharmacology; D002455:Cell Division / Q000187:drug effects; D006801:Humans; D007211:Indoles / Q000737:chemistry / Q000494:pharmacology; D008386:Marine Biology; D021281:Quantitative Structure-Activity Relationship
D000470:Alkaloids; D000970:Antineoplastic Agents; D007211:Indoles