title: Antitumor activity of novel benzensulfonamide derivatives in view of their physiochemical properties searched by principal component analysis.
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.
authors.affiliation: Department of Pharmaceutical Chemistry, Faculty of Pharmacy, Medical University of Gdańsk, Gdańsk, Poland.
authors.forename: Mariusz
authors.initials: M
authors.lastname: Belka
authors.forename: Jarosław
authors.initials: J
authors.lastname: Sławinski
authors.forename: Lucyna
authors.initials: L
authors.lastname: Konieczna
authors.forename: Piotr
authors.initials: P
authors.lastname: Kawczak
authors.forename: Tomasz
authors.initials: T
authors.lastname: Ciesielski
authors.forename: Tomasz
authors.initials: T
authors.lastname: Baczek
mesh_terms: D000970:Antineoplastic Agents / Q000737:chemistry* / Q000494:pharmacology; D045744:Cell Line, Tumor; D006801:Humans; D008958:Models, Molecular; D025341:Principal Component Analysis; D021281:Quantitative Structure-Activity Relationship; D012044:Regression Analysis; D013438:Sulfhydryl Compounds / Q000737:chemistry* / Q000494:pharmacology; D013449:Sulfonamides / Q000737:chemistry* / Q000494:pharmacology; D000096926:Benzenesulfonamides
chemical_list: D000970:Antineoplastic Agents; D013438:Sulfhydryl Compounds; D013449:Sulfonamides; C492566:4-chloro-2-mercapto-5-methylbenzenesulfonamide; D000096926:Benzenesulfonamides