Title

Authors

Affiliation

Department of Computational Biology & Bioinformatics, Jacob School of Biotechnology & Bioengineering, Sam Higgonbottom Institute of Agriculture, Technology & Sciences, (Formerly Allahabad Agricultural Institute), Allahabad-211007, Uttar Pradesh, India

Email

madhuyadav2003@gmail.com; *Corresponding author

Article Type

Hypothesis

Date

Received November 19, 2011; Accepted December 05, 2011; Published December 21, 2011

The Quantitative Structure Activity Relationship (QSAR) study is performed over a set of 15, 4-alkyl/aryl-substituted 1-[benzofuran-2-yl-phenylmethyl]-1 H-triazoles derivatives. This study is based on the application of physicochemical parameters in QSAR. The parameters include (MR (molar refractivity), MW (molecular weight), Pc (parachor), St (surface tension), D (density), Ir (index of refraction) and log P (partition coefficient). The parameters describing physiochemical properties are used as independent variables and the biological activity (IC50) is considered as dependent variable in multiple regression analysis. Different models were generated with high co-efficient of determination (R2). The 2D-QSAR study identified compounds capable of inhibiting the metabolic breakdown of the retinoid (trans-retinoic acid (ATRA)) involved in the activation of specific nuclear Retinoic acid receptors (RARs). This study identifies R115866 as a potential inhibitor of the cytochrome P450 (CYP) mediated metabolism with increased RA levels for retinoid actions.

Keywords

Physiochemical property, Biological activity, QSAR, Multiple linear regression.

Citation

Yadav Bioinformation 7(8): 388-392 (2011)
 

Edited by

P Kangueane

ISSN

0973-2063

Publisher

Biomedical Informatics

License

This is an Open Access article which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly credited. This is distributed under the terms of the Creative Commons Attribution License.