Gomez-Jeria, J S; Robles-Navarro, A A Quantum Chemical Study of the Relationships between Electronic Structure and Cloned Rat 5-Ht2c Receptor Binding Affinity in N-Benzylphenethylamines Artículo de revista Research Journal of Pharmaceutical Biological and Chemical Sciences, 6 (3), pp. 1358-1373, 2015, ISSN: 0975-8585. Resumen | Enlaces | BibTeX | Etiquetas: binding chemical dft, docking, indices local n-benzylphenethylamines, qsar, reactivity reactivity, receptor receptor, serotonin @article{RN168,
title = {A Quantum Chemical Study of the Relationships between Electronic Structure and Cloned Rat 5-Ht2c Receptor Binding Affinity in N-Benzylphenethylamines},
author = { J.S. Gomez-Jeria and A. Robles-Navarro},
url = {/brokenurl#<Go to ISI>://WOS:000413298700185},
issn = {0975-8585},
year = {2015},
date = {2015-01-01},
journal = {Research Journal of Pharmaceutical Biological and Chemical Sciences},
volume = {6},
number = {3},
pages = {1358-1373},
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.},
keywords = {binding chemical dft, docking, indices local n-benzylphenethylamines, qsar, reactivity reactivity, receptor receptor, serotonin},
pubstate = {published},
tppubtype = {article}
}
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. |