Study of active site and SAR of some benzodiazepines
Mamta Thakur, Lokendra Kumar Ojha, Abhilash Thakur, Bal Krishn Solanki · Journal of Computational Biology and Bioinformatics Research · 2010
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.