Journal of Computational Biology and Bioinformatics Research
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Article Number - 30902D38659


Vol.2(2), pp. 10-19 , October 2010

ISSN: 2141-2227



Full Length Research Paper

Study of active site and SAR of some benzodiazepines


Mamta Thakur1*, Lokendra Ojha1, Abhilash Thakur2 and Bal Krishn Solanki3




1Department of Chemistry, Softvision College, Indore, India.

2Department of Chemistry, Prestige Institute of Engineering and Science, Indore, India, Research and Development Division, DJ Labs Ltd., Indore, India.

3Department of Chemistry, Government Madhav Science College, Ujjain, India.


Email: mamtaathakur@yahoo.co.in






 Accepted: 25 February 2010  Published: 31 October 2010

Copyright © 2010 Author(s) retain the copyright of this article.
This article is published under the terms of the Creative Commons Attribution License 4.0


In the present work, efforts have been made to study the structure activity relationship as well as effect of modelling properties on psychotropic activity of benzodiazepines. The study made by using graph theoretical indices and physicochemical properties. The best model for mathematical calculation of biological activity under consideration is derived in multivariate form using multiple linear regression method and validated by variety of cross validation parameters. Effect of three dimensional features or modelling properties on biological activity were studied using modelling parameters. Finally, the study of active site has been performed by using molecular mechanics, applying MM+ force field for the molecular optimization and molecule-molecule superimposing.

 

Key words: Benzodiazepines, active site, modelling parameters, regression analysis.


APA (2010). Study of active site and SAR of some benzodiazepines. Journal of Computational Biology and Bioinformatics Research, 2(2), 10-19.
Chicago Mamta Thakur, Lokendra Ojha, Abhilash Thakur and Bal Krishn Solanki. "Study of active site and SAR of some benzodiazepines." Journal of Computational Biology and Bioinformatics Research 2, no. 2 (2010): 10-19.
MLA Mamta Thakur, et al. "Study of active site and SAR of some benzodiazepines." Journal of Computational Biology and Bioinformatics Research 2.2 (2010): 10-19.
   
DOI
URL http://academicjournals.org/journal/JCBBR/article-abstract/30902D38659

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