title: NMR QSAR model for the analysis of 4-(5-arylamino-1,3,4-thiadiazol-2-yl)benzene-1,3-diols.
abstract: We have developed a NMR data quantitative structure-activity relationship NMR-QSAR model based on (1)H- and (13)C-NMR experimental spectral data of 4-(5-arylamino-1,3,4-thiadiazol-2-yl)benzene-1,3-diols. Compounds show in-vitro antiproliferative activity against some human cancer cell lines. Two-parameter equations obtained by the multiple linear regression procedure showed that chemical shifts of the protons of hydroxyl groups and carbon atoms of the 1,3,4-thiadiazole ring are the decisive descriptors of inhibition interactions of the compounds. The models gave leave-one-out (LOO) cross-validation ranges from 78% to 93%. The obtained NMR-QSAR equations provide a rapid, reliable, and simple way for predicting the antiproliferative activity of N-substituted 4-(5-amino-1,3,4-thiadiazol-2-yl)benzene-1,3-diols.
authors.affiliation: Department of Chemistry, University of Life Sciences, Maria Curie-Skłodowska University, Lublin, Poland. joanna.matysiak@up.lublin.pl
authors.forename: Joanna
authors.initials: J
authors.lastname: Matysiak
authors.forename: Andrzej
authors.initials: A
authors.lastname: Niewiadomy
authors.forename: Beata
authors.initials: B
authors.lastname: Paw
authors.forename: Izabela
authors.initials: I
authors.lastname: Dybała
mesh_terms: D000970:Antineoplastic Agents / Q000138:chemical synthesis / Q000737:chemistry* / Q000494:pharmacology*; D045744:Cell Line, Tumor; D004354:Drug Screening Assays, Antitumor; D006801:Humans; D016014:Linear Models; D008279:Magnetic Resonance Imaging; D009682:Magnetic Resonance Spectroscopy; D008956:Models, Chemical; D021281:Quantitative Structure-Activity Relationship; D013830:Thiadiazoles / Q000138:chemical synthesis / Q000737:chemistry* / Q000494:pharmacology*
chemical_list: D000970:Antineoplastic Agents; D013830:Thiadiazoles