The Chemometric Evaluation of Antitumor Activity of Novel Benzensulfonamide Derivatives Based on their Physiochemical Properties

Title: The Chemometric Evaluation of Antitumor Activity of Novel Benzensulfonamide Derivatives Based on their Physiochemical Properties

Volume: 9 Issue: 3

Author(s): Mariusz Belka, Lucyna Konieczna, Piotr Kawczak, Tomasz Ciesielski, Jaroslaw Slawinski and Tomasz Baczek

Affiliation:

Keywords: Antitumor agents, 4-Chloro-2-mercapto-5-methylbenzensulfonamide derivatives, Principal component analysis (PCA), Quantitative structure-activity relationship (QSAR), arylsulfonamides, QSAR, CA inhibitors, Chemometric Evaluation, CODESSA, PCA, ADAPT, in vitro screening tests, NCI, HyperChem software

Abstract: Quantitative relationships between structure of the selected 4-chloro-2-mercapto-5-methylbenzensulfonamide derivatives and their potential anticancer activity were studied. Molecular descriptors of studied compounds were obtained with the support of Dragon software after geometry optimization using HyperChem package. Theoretically calculated parameters were used to study the relationships between structure and activity. Principal component analysis performed firstly on activity data and secondly on different kinds of molecular parameters sets revealed similar results, which allowed to divide studied set of compounds into three distinct clusters diversifying them in both structure and activity.

Cite this article as:

Belka Mariusz, Konieczna Lucyna, Kawczak Piotr, Ciesielski Tomasz, Slawinski Jaroslaw and Baczek Tomasz, The Chemometric Evaluation of Antitumor Activity of Novel Benzensulfonamide Derivatives Based on their Physiochemical Properties, Letters in Drug Design & Discovery 2012; 9 (3) . https://dx.doi.org/10.2174/157018012799129945

DOI https://dx.doi.org/10.2174/157018012799129945	Print ISSN 1570-1808
Publisher Name Bentham Science Publisher	Online ISSN 1875-628X