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
Medicinal Chemistry
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:
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.
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Cite this article as:
Belka Mariusz, Slawinski Jaroslaw, Konieczna Lucyna, Kawczak Piotr, Ciesielski Tomasz and Baczek Tomasz, Antitumor Activity of Novel Benzensulfonamide Derivatives in View of their Physiochemical Properties Searched by Principal Component Analysis, Medicinal Chemistry 2013; 9 (4) . https://dx.doi.org/10.2174/1573406411309040005
DOI https://dx.doi.org/10.2174/1573406411309040005 |
Print ISSN 1573-4064 |
Publisher Name Bentham Science Publisher |
Online ISSN 1875-6638 |
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Carbohydrates in Computational and Medicinal Chemistry
Carbohydrates are the most essential organic molecules and are involved in the maintenance of various physiological and metabolic processes in living organisms. Carbohydrate-based compounds have come to the attention of researchers because of their significant contributions to biological functions, such as cell development and cell proliferation, connections between several cells, ...read more
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Scope of the Thematic Issue: Correlation between structure and function is one of the important aspects of the success of anti-cancer compounds associated with their structure-activity interactions, physiology, biochemical, molecular, and genetic processes. Overcoming these obstacles is key to obtaining further insights into developments in rational drug design, bioorganic chemistry, ...read more
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