A DFT STUDY OF THE RELATIONSHIPS BETWEEN ELECTRONIC STRUCTURE AND PERIPHERAL BENZODIAZEPINE RECEPTOR AFFINITY IN A GROUP OF N,N-DIALKYL-2-PHENYLINDOL-3-YLGLYOXYLAMIDES
Juan S. Gómez-Jeria · Journal of the Chilean Chemical Society · 2010
We present here the results of a Density Functional Theory study of the relationships between electronic structure and peripheral benzodiazepine receptor affinity for a group of n,n-dialkyl-2-phenylindol-3-ylglyoxylamide derivatives.As expected for a receptor that evolved over many millions of years, the interaction is charge-and orbital-controlled because it involves net charges and reactivity indices from definite molecular orbitals.The conditions for high receptor affinity are obtained and commented on.A partial pharmacophore model is suggested and discussed.This is the first time that an all-electron calculation combined with a model-based method is employed in QSAR studies.