Publicaciones 2011-2020

@article{RN1006,
title = {A Density Functional Theory Analysis of the relationships between electronic structure and KCNQ2 potassium channels inhibition by a series of retigabine derivatives},
author = {J.S. Gomez-Jeria and G.A. Kpotin},
url = {https://www.researchgate.net/publication/328582641_A_density_Functional_Analysis_of_the_relationships_between_electronic_structure_and_KCNQ2_potassium_channels_inhibition_by_a_series_of_retigabine_derivatives},
issn = {2455-8990},
year = {2019},
date = {2019-01-12},
journal = {Chemistry Research Journal},
volume = {4},
pages = {68-79},
publisher = {Leon Publications},
abstract = {A quantum-chemical analysis of the relationships between electronic structure and KCNQ2 potassium channels inhibition was carried out for a group of retigabine derivatives. For the quantitative structure-activity relationship (QSAR) investigation, we have employed the Klopman-Peradejordi-Gomez formal method. A statistically significant equation, relating the variation of the inhibitory capacity to the variation of the numerical value of several local atomic reactivity indices was found. The mechanism of action is orbital-controlled. The obtained results allowed building the partial 2D pharmacophore that should be useful to design new derivatives with enhanced inhibitory capacity.},
keywords = {dft, KCNQ2 potassium channels, KPG method, local atomic reactivity indices, local molecular orbitals., molecular electrostatic potential, qsar, Retigabine},
pubstate = {published},
tppubtype = {article}
}

@article{RN1001,
title = {An introductory theoretical investigation of the relationships between electronic structure and A1, A2A and A3 adenosine receptor affinities of a series of N6-8,9-trisubstituted purine derivatives},
author = {J.S. Gomez-Jeria and B. Sanchez-Jara},
url = {https://www.researchgate.net/publication/330521580_An_introductory_theoretical_analysis_of_the_relationships_between_electronic_structure_and_A1_A2A_and_A3_adenosine_receptor_affinities_of_a_series_of_N6-89-trisubstituted_purine_derivatives},
issn = {2455-8990},
year = {2019},
date = {2019-01-01},
journal = {Chemistry Research Journal},
volume = {4},
pages = {46-59},
publisher = {Leon Publications},
abstract = {A study of the relationships between receptor affinity and electronic structure was performed in a group of N6-8,9-trisubstituted purine derivatives interacting with A1, A2A and A3 adenosine receptors. Statistically significant equations were obtained for all cases.},
keywords = {adenosine receptors, common skeleton, dft, electronic structure, KPG method, pharmacophore, purine, purine derivatives, qsar, receptor affinity},
pubstate = {published},
tppubtype = {article}
}

@article{RN1011,
title = {Quantum-Chemical Study of the Relationships between Electronic Structure and the Affinity of Benzisothiazolylpiperazine Derivatives for the Dopamine Hd2l and Hd3 Receptors},
author = {K.S. Gautier and G.A. Kpotin and J.-B. Mensah and J.S. Gomez-Jeria},
url = {http://tpcj.org/download/vol-6-iss-5-2019/TPCJ2019-06-05-73-90.pdf},
issn = {2349-7092},
year = {2019},
date = {2019-01-01},
journal = {The Pharmaceutical and Chemical Journal},
volume = {6},
pages = {73-90},
abstract = {Schizophrenia is a mental illness that induces a cognitive deficit, affects a large part of the world's population, and in particular Africa where it is ignored. To treat this disease, the antipsychotic derivatives of benzisothiazolylpiperazine (N-(trans-4-(2-(4-(benzo [d] isothiazol-3-yl) piperazin-1-yl) ethyl)cyclohexyl) amides) are employed because of their inhibitory powerfor the dopamine HD2L and HD3 receptors. The present study aims to establishrelationships between the electronic structure and the antipsychotic activity of benzisothiazolylpiperazine derivatives andto generate a 2D pharmacophore for predicting the antipsychotic activity of these derivatives. The KPG technique was employed. The electronic structure of all the molecules was calculatedat the DFT/B3LYP/6-31G (d,p) level of theory. We obtained two statistically significant equationsfor predicting the inhibition constant.The process seems to be charge and orbital controlled for receptor HD2L and orbital controlled for HD3. The two prediction equations obtained can be useful for proposing new derivatives with antipsychotic activity having an affinity with the dopamineHD2L and HD3 receptors.The two pharmacophores derived from these prediction models would be very useful for proposing newmolecules with potent antipsychotic activity.},
keywords = {dft, hD2L receptor, hD3 receptor, KPG method, qsar, Schizophrenia},
pubstate = {published},
tppubtype = {article}
}

@article{RN10012,
title = {A DFT analysis of the relationships between electronic structure and affinity for dopamine D2, D3 and D4 receptor subtypesin a group of 77-LH-28-1 derivatives},
author = {J.S. Gomez-Jeria and N. Garrido-Saez},
issn = {2455-8990},
year = {2019},
date = {2019-01-01},
journal = {Chemistry Research Journal,},
volume = {4},
pages = {30-42},
publisher = {Leon Publications},
abstract = {We have studied the relationships between electronic structure and affinity for D2, D3 and D4 dopamine receptor subtypesin a group of 1-[3-(4-butylpiperidin-1-yl)propyl]-1,2,3,4-tetrahydroquinolin-2-one (77-LH-28-1) derivatives. The Klopman-Peradejordi-Gomez method was employed. Statistically significant results were obtained for all the cases. The analysis of the resulting equations provided data that can be used to design new derivatives with enhanced affinity through appropriate substitutions at selected atoms.},
keywords = {77-LH-28-1, D2 receptor, D3 receptor, D4 receptor, dft, dopamine, electronic structure, KPG method, qsar, receptor affinity},
pubstate = {published},
tppubtype = {article}
}

@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}
}