Gomez-Jeria, J S; Gatica-Diaz, N A preliminary quantum chemical analysis of the relationships between electronic structure and 5-HT1A and 5-HT2A receptor affinity in a series of 8-acetyl-7-hydroxy-4-methylcoumarin derivatives Artículo de revista Chemistry Research Journal, 4 , pp. 85-100, 2019, ISSN: 2455-8990. Resumen | BibTeX | Etiquetas: 5-HT1A receptor, 5-HT2A receptor, density functional theory, dft, KPG method, methylcoumarin, qsar, serotonin @article{RN1013,
title = {A preliminary quantum chemical analysis of the relationships between electronic structure and 5-HT1A and 5-HT2A receptor affinity in a series of 8-acetyl-7-hydroxy-4-methylcoumarin derivatives},
author = {J.S. Gomez-Jeria and N. Gatica-Diaz},
issn = {2455-8990},
year = {2019},
date = {2019-01-01},
journal = {Chemistry Research Journal},
volume = {4},
pages = {85-100},
publisher = {Leon Publications},
abstract = {We present the results of a quantum-chemical analysis of the relationships between electronic structure and 5-HT1A and 5-HT2A receptor binding affinity for a series of 8-acetyl-7-hydroxy-4-methylcoumarin derivatives. The KPG model coupled with DFT calculations at the 6-31G(d,p) level were employed. Two statistically significant results were obtained. The results are synthesized in the corresponding partial pharmacophores. The most important result suggests that an unsaturated ring is an almost sure target for the development of new compounds with affinity for both receptors.},
keywords = {5-HT1A receptor, 5-HT2A receptor, density functional theory, dft, KPG method, methylcoumarin, qsar, serotonin},
pubstate = {published},
tppubtype = {article}
}
We present the results of a quantum-chemical analysis of the relationships between electronic structure and 5-HT1A and 5-HT2A receptor binding affinity for a series of 8-acetyl-7-hydroxy-4-methylcoumarin derivatives. The KPG model coupled with DFT calculations at the 6-31G(d,p) level were employed. Two statistically significant results were obtained. The results are synthesized in the corresponding partial pharmacophores. The most important result suggests that an unsaturated ring is an almost sure target for the development of new compounds with affinity for both receptors. |
