QSAR study of isatin analogues as in vitro anti-cancer agents.
Quantitative structure activity relationships (QSAR) of anti-cancer isatin derivatives were discovered by multiple linear regressions (MLR) and genetic algorithm partial least squares (GA-PLS) methods. Topological, chemical, geometrical and functional groups descriptors were found to be effective parameters on the cytotoxic activity. The positive effects of the number of halogen atoms and the number of total secondary carbons, and the negative effects of the number of secondary amides, and the number of ketones on the anti-cancer activity were in agreement with previous SAR studies. Hansch analysis showed the importance of lipophilic R(3) and R(5) substituents. Between MLR and GA-PLS, MLR represented superior results with a high statistical quality (R(2)=0.92 and Q(2)=0.90) for predicting the activity of the compounds.
Sabet
Razieh
R
Department of Medicinal Chemistry, Faculty of Pharmacy, Isfahan University of Medical Sciences, 81746-73461 Isfahan, Iran.
Mohammadpour
Mehrdad
M
Sadeghi
Amir
A
Fassihi
Afshin
A
D000970:Antineoplastic Agents / Q000737:chemistry* / Q000494:pharmacology*; D045744:Cell Line, Tumor; D049109:Cell Proliferation / Q000187:drug effects; D015195:Drug Design; D006801:Humans; D007510:Isatin / Q000031:analogs & derivatives / Q000737:chemistry* / Q000494:pharmacology*; D016014:Linear Models; D008954:Models, Biological; D015394:Molecular Structure; D021281:Quantitative Structure-Activity Relationship
D000970:Antineoplastic Agents; D007510:Isatin