Journal of
Computational Biology and Bioinformatics Research

  • Abbreviation: J. Comput. Biol. Bioinform. Res
  • Language: English
  • ISSN: 2141-2227
  • DOI: 10.5897/JCBBR
  • Start Year: 2009
  • Published Articles: 33

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: [email protected]

  • Article Number - 30902D38659
  • Vol.2(2), pp. 10-19, October 2010
  •  Accepted: 25 February 2010
  •  Published: 31 October 2010

Abstract

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.

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