Artículos de revistas
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
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.