Antitumor Activity of Novel Benzensulfonamide Derivatives in View of their Physiochemical Properties Searched by Principal Component Analysis

Mariusz      Belka; Jaroslaw      Slawinski; Lucyna      Konieczna; Piotr      Kawczak; Tomasz      Ciesielski; Tomasz      Baczek

doi:10.2174/1573406411309040005

Abstract

Relationship between activity and structure of the selected 4-chloro-2-mercapto-5-methylbenzensulfonamide derivatives with their potential anticancer activity was studied. Lipophilicity was determined using two distinct chromatographic methods. Moreover, geometry of studied compounds was optimized with the help of HyperChem software to obtain some molecular descriptors. Reversed-phase and micellar liquid chromatography lipophilicity parameters together with theoretically calculated parameters were used to study the relationship between structure and activity. Principal component analysis performed firstly on activity data and secondly on molecular parameters revealed similar results, which allowed us to divide studied set of compounds into three distinct clusters differing in both structure and activity. Moreover, stepwise regression analysis led to statistically significant equation describing potential anticancer activity of studied derivatives based on nuclear energy and log P (partition coefficient) of compounds.

Keywords: Antitumor agents, 4-Chloro-2-mercapto-5-methylbenzensulfonamide derivatives, Lipophilicity, Principal component analysis (PCA), Quantitative structure-activity relationship (QSAR), Stepwise regression

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