MCASE study of the multidrug resistance reversal activity of propafenone analogs

被引：4
|
作者：
Klopman, G
Zhu, H
Ecker, G
Chiba, P
机构：
[1] Case Western Reserve Univ, Dept Chem, Cleveland, OH 44106 USA
[2] Univ Vienna, Inst Pharmaceut Chem, A-1090 Vienna, Austria
[3] Univ Vienna, Inst Med Chem, A-1090 Vienna, Austria
来源：
JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN | 2003年 / 17卷 / 5-6期
关键词：
BAIA; MCASE; multidrug resistance; propafenone; QSAR;
D O I：
10.1023/A:1026124505322
中图分类号：
Q5 [生物化学]; Q7 [分子生物学];
学科分类号：
071010 ; 081704 ;
摘要：
A database containing 130 propafenone type chemicals which have been tested for their multidrug resistance (MDR) reversal activity was compiled. Using the Multiple Computer-Automated Structure Evaluation (MCASE) program to analyze this database, an underlying relationship between MDR reversal activity and octanol/water partition coefficient was found. An MDR reversal model was created based on this database by the baseline activity identification algorithm (BAIA) of the MCASE program. The main phamacophores relevant to MDR reversal activity were identified.
引用
收藏
页码：291 / 297
页数：7
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