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Qsar Study of Isatin Analogues As in Vitro Anti-Cancer Agents Publisher Pubmed



Sabet R1 ; Mohammadpour M1 ; Sadeghi A1 ; Fassihi A1, 2
Authors
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Authors Affiliations
  1. 1. Department of Medicinal Chemistry, Faculty of Pharmacy, Isfahan University of Medical Sciences, 81746-73461 Isfahan, Iran
  2. 2. Isfahan Pharmaceutical Sciences Research Center, 81746-73461 Isfahan, Iran

Source: European Journal of Medicinal Chemistry Published:2010


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 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. © 2009 Elsevier Masson SAS. All rights reserved.
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