NMR QSAR Model for the Analysis of 4-(5-Arylamino-1,3,4-thiadiazol-2-yl)benzene-1,3-diols

作者：Matysiak Joanna^*; Niewiadomy Andrzej; Paw Beata; Dybala Izabela

来源：Archiv der Pharmazie, 2011, 344(5): 340-344.

DOI：10.1002/ardp.201000029

• NMR
• QSAR
• 1,3,4-Thiadiazoles

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.

• 出版日期2011-5