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 R3 and R5 substituents. Between MLR and GA-PLS, MLR represented superior results with a high statistical quality (R2 = 0.92 and Q2 = 0.90) for predicting the activity of the compounds.

Graphical abstractA series of anti-cancer isatins was subjected to QSAR analysis to find the structural requirements for biological activity. QSAR results were in accordance with previous SAR studies and confirm them.Figure optionsDownload full-size imageDownload as PowerPoint slide