Cytotoxicity of organic compounds against ovarian cancer cells: a quantitative structure-activity relationship study.
The interest in the application of structure-activity relationships has steadily increased in recent decades. In the present paper, we have discussed the cytotoxicity of various sets of organic compounds against ovarian cancer cells by the formulation of a total number of 11 QSARs. Hydrophobicity is found to be one of the most important determinants of activity followed by steric parameters. Parabolic correlation with hydrophobicity is an encouraging example, where the optimal hydrophobicity is well-defined. We believe that this may be the predictive model to narrow the synthetic challenges in order to yield very specific OVCAR-3 inhibitors. On the basis of this model, we can predict three compounds that may be the next synthetic target. Cross-validation and Y-randomization tests were used to validate all the QSAR models.
Verma
Rajeshwar P
RP
Department of Chemistry, Pomona College, 645 North College Avenue, Claremont, California 91711, USA. rverma@pomona.edu
Hansch
Corwin
C
D000166:Acridines / Q000737:chemistry / Q000494:pharmacology; D000880:Anthraquinones / Q000737:chemistry / Q000494:pharmacology; D000970:Antineoplastic Agents / Q000737:chemistry* / Q000494:pharmacology*; D017209:Apoptosis / Q000187:drug effects; D020126:Brefeldin A / Q000031:analogs & derivatives / Q000737:chemistry / Q000494:pharmacology; D002166:Camptothecin / Q000031:analogs & derivatives / Q000737:chemistry / Q000494:pharmacology; D045744:Cell Line, Tumor; D055598:Chemical Phenomena; D002627:Chemistry, Physical; D004354:Drug Screening Assays, Antitumor; D005260:Female; D006801:Humans; D057927:Hydrophobic and Hydrophilic Interactions; D007546:Isoquinolines / Q000737:chemistry / Q000494:pharmacology; D010051:Ovarian Neoplasms / Q000188:drug therapy* / Q000473:pathology; D010636:Phenols / Q000737:chemistry / Q000494:pharmacology; D021281:Quantitative Structure-Activity Relationship; D011804:Quinolines / Q000737:chemistry / Q000494:pharmacology
D000166:Acridines; D000880:Anthraquinones; D000970:Antineoplastic Agents; D007546:Isoquinolines; D010636:Phenols; D011804:Quinolines; D020126:Brefeldin A; C062898:lavendustin A; D002166:Camptothecin