Title:Antitumor Activity of Novel Benzensulfonamide Derivatives in View of their Physiochemical Properties Searched by Principal Component Analysis
VOLUME: 9 ISSUE: 4
Author(s):Mariusz Belka, Jaroslaw Slawinski, Lucyna Konieczna, Piotr Kawczak, Tomasz Ciesielski and Tomasz Baczek
Affiliation:Hallera 107, 80-416 Gdansk, Poland.
Keywords:Antitumor agents, 4-Chloro-2-mercapto-5-methylbenzensulfonamide derivatives, Lipophilicity, Principal component
analysis (PCA), Quantitative structure-activity relationship (QSAR), Stepwise regression
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.
