MCASE study of the multidrug resistance reversal activity of propafenone analogs.
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.
Klopman
Gilles
G
Department of Chemistry, Case Western Reserve University, 10900 Euclid Ave, Cleveland, Ohio 44106, USA. gxk6@po.cwru.edu
Zhu
Hao
H
Ecker
Gerhard
G
Chiba
Peter
P
D000465:Algorithms; D003198:Computer Simulation; D016208:Databases, Factual; D015195:Drug Design; D018432:Drug Resistance, Multiple / Q000187:drug effects*; D019008:Drug Resistance, Neoplasm / Q000187:drug effects; D006801:Humans; D057927:Hydrophobic and Hydrophilic Interactions; D016014:Linear Models; D008956:Models, Chemical; D015394:Molecular Structure; D011405:Propafenone / Q000031:analogs & derivatives* / Q000737:chemistry / Q000494:pharmacology*; D021281:Quantitative Structure-Activity Relationship
D011405:Propafenone