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Biochem Biophys Res Commun. 2013 Mar 8;432(2):214-25. doi: 10.1016/j.bbrc.2013.02.011. Epub 2013 Feb 10.

QSAR models for inhibitors of physiological impact of Escherichia coli that leads to diarrhea.

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  • 1Istituto di Ricerche Farmacologiche Mario Negri, Laboratory of Environmental Chemistry and Toxicology, Via La Masa 19, 20156 Milano, Italy. andrey.toropov@marionegri.it

Abstract

Quantitative structure - activity relationships (QSARs) developed to evaluate percentage of inhibition of STa-stimulated (Escherichia coli) cGMP accumulation in T84 cells are calculated by the Monte Carlo method. This endpoint represents a measure of biological activity of a substance against diarrhea. Statistical quality of the developed models is quite good. The approach is tested using three random splits of data into the training and test sets. The statistical characteristics for three splits are the following: (1) n=20, r(2)=0.7208, q(2)=0.6583, s=16.9, F=46 (training set); n=11, r(2)=0.8986, s=14.6 (test set); (2) n=19, r(2)=0.6689, q(2)=0.5683, s=17.6, F=34 (training set); n=12, r(2)=0.8998, s=12.1 (test set); and (3) n=20, r(2)=0.7141, q(2)=0.6525, s=14.7, F=45 (training set); n=11, r(2)=0.8858, s=19.5 (test set). Based on the proposed here models hypothetical compounds which can be useful agents against diarrhea are suggested.

Copyright © 2013 Elsevier Inc. All rights reserved.

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