title: QSAR study of isatin analogues as in vitro anti-cancer agents.
abstract: 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.
authors.affiliation: Department of Medicinal Chemistry, Faculty of Pharmacy, Isfahan University of Medical Sciences, 81746-73461 Isfahan, Iran.
authors.forename: Razieh
authors.initials: R
authors.lastname: Sabet
authors.forename: Mehrdad
authors.initials: M
authors.lastname: Mohammadpour
authors.forename: Amir
authors.initials: A
authors.lastname: Sadeghi
authors.forename: Afshin
authors.initials: A
authors.lastname: Fassihi
mesh_terms: 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
chemical_list: D000970:Antineoplastic Agents; D007510:Isatin