Electronic factors and acridine frameshift mutagenicity--a pattern recognition study.
Using the ADAPT and CHEMLAB-II systems for structure-activity analysis, computer-calculated electronic properties of molecules were used to derive structure-activity relationships for predicting the mutagenicity of a set of substituted acridines in strain TA1537 of the Ames Salmonella assay. A collection of 40 acridines, with a variety of substituents, was examined. A set of 4 electronic descriptors was found which could be used to correctly classify all but two of the compounds as mutagenic or nonmutagenic. A negative correlation was found between the sum of the Hammett aromatic substituent parameters and the level of mutagenicity of the structures, expressed as log(number of revertants/plate + 1) at a 20-micrograms dose. This correlation, however, was not high enough to allow precise estimation of the mutagenicity values.
Henry
D R
DR
Lavine
B K
BK
Jurs
P C
PC
D000166:Acridines / Q000494:pharmacology*; D009152:Mutagenicity Tests; D009153:Mutagens; D009154:Mutation; D012486:Salmonella typhimurium / Q000187:drug effects; D013329:Structure-Activity Relationship
D000166:Acridines; D009153:Mutagens