A Quantum Chemical Study of the Relationships between Electronic Structure and Cloned Rat 5-Ht2c Receptor Binding Affinity in N-Benzylphenethylamines
Research Journal of Pharmaceutical Biological and Chemical Sciences, 6 (3):
1358-1373 (2015)Abstract
We analyzed the relationships between the electronic structure and cloned rat 5-HT2C receptor binding affinity for a large group of N-Benzylphenethylamines. The electronic structure of the molecules was obtained at the B3LYP/6-31G(d,p) level with full geometry optimization. Three statistically significant equations were obtained. From them the requirements for a high affinity were inferred. The partial interaction pharmacophores, containing information for the synthesis of new molecular systems with enhanced affinity, are proposed.