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NMR QSAR model for the analysis of 4-(5-arylamino-1,3,4-thiadiazol-2-yl)benzene-1,3-diols.

Authors
  • Matysiak, Joanna
  • Niewiadomy, Andrzej
  • Paw, Beata
  • Dybała, Izabela
Type
Published Article
Journal
Archiv der Pharmazie
Publisher
Wiley (John Wiley & Sons)
Publication Date
May 01, 2011
Volume
344
Issue
5
Pages
340–344
Identifiers
DOI: 10.1002/ardp.201000029
PMID: 21290429
Source
Medline
License
Unknown

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.

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