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Letters in Drug Design & Discovery

Editor-in-Chief

ISSN (Print): 1570-1808
ISSN (Online): 1875-628X

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

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

Volume 9, Issue 3, 2012

Page: [288 - 294] Pages: 7

DOI: 10.2174/157018012799129945

Price: $65

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.

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


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