Correlation of binding affinity of ?-carbolines on benzodiazepines receptor with UV-and IR-Spectroscopic data
- Department of Chemistry, Shia Post Graduate College, Lucknow-226020, U.P.
- Department of Chemistry, University of Lucknow, Lucknow-226007, U.P.
- Department of Chemistry, Maharani LalKunwari Post Graduate College, Balrampur-271201, U.P.
- Department of Chemistry, K.S. Saket P.G. College, Ayodhya-Faizabad-224001 U.P.
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50% displacement of [3H]Flunitrazepam on benzodiazepines receptor (BzR) by ?-Carboline derivatives in term of binding affinity has been correlated using ?max and stretching frequencies viz. ?(C-H), ?(N-H), ?(C=C) and ?(C=N). The above data were evaluated by modeling and optimizing the fourteen derivatives of ?-carboline on workspace program of CAChe Pro software of Fujitsu, using PM3 method. To obtain a correlation between biological activity and UV-data and IR-data, multiple linear regressions (MLR) analysis were done on Project Leader Program associated with CAChe, using above data as independent variables and biological activity as dependent variables. The reliability of correlation through MLR equations have been judged by correlation coefficient (r2 ? 0.5) and cross-validated correlation coefficient (r2CV ? 0.25).The study revealed that ?max and ?(C-H) (r2= 0.546; r2CV= 0.382) can be used as descriptor to predict the binding affinity of new derivatives of this series before their synthesis.
[Anil Kumar Soni, Sangeeta Sahu, Vishnu Kumar Sahu and Pratibha Singh (2015); Correlation of binding affinity of ?-carbolines on benzodiazepines receptor with UV-and IR-Spectroscopic data Int. J. of Adv. Res. 3 (Dec). 1336-1343] (ISSN 2320-5407). www.journalijar.com
