Publicaciones 2011-2020

@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}
}

@article{RN345,
title = {Synthesis, Scope, H-1 and C-13 Spectral Assignments of Isomeric Dibenzofuran Carboxaldehydes},
author = { T. Yempala and B.K. Cassels},
url = {/brokenurl#<Go to ISI>://WOS:000394374600002},
doi = {10.1007/s11164-016-2698-1},
issn = {0922-6168},
year = {2017},
date = {2017-01-01},
journal = {Research on Chemical Intermediates},
volume = {43},
number = {3},
pages = {1291-1299},
abstract = {Two isomeric dibenzofuran carboxaldehydes, namely 2-methoxydibenzo[b,d]furan-1-carbaldehyde (4) and 2-methoxydibenzo[b,d]furan-3-carbaldehyde (5), were synthesized. Formylation of 2-methoxydibenzo[b,d]furan (3) with alpha,alpha-dichloromethyl methyl ether and tin(IV) chloride gave a mixture of aldehydes 4 and 5 in 95 % yield and in a 35:65 ratio. Their H-1 and C-13 NMR spectral signals were not sufficiently resolved in CDCl3 solution to achieve their complete assignment, but this was possible in DMSO-d (6) with the help of 2D-NMR techniques: NOESY for H-1-H-1 interactions and HSQC and HMQC experiments for H-1-C-13 correlations. These aldehydes were used in the synthesis of novel beta-phenylethylamines and NBOMe derivatives, which are undergoing biological evaluation.},
keywords = {beta-phenylethylamines bond c-13, copd, d]furan aldehyde and arylation, derivatives, design direct discovery, formation, h-1, inhibitors, nbome nmr, potential pulmonary-disease receptors, regioisomers, serotonin, treatment},
pubstate = {published},
tppubtype = {article}
}

@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}
}