2019 |
Gomez-Jeria, J S; Kpotin, G A A Density Functional Theory Analysis of the relationships between electronic structure and KCNQ2 potassium channels inhibition by a series of retigabine derivatives Artículo de revista Chemistry Research Journal, 4 , pp. 68-79, 2019, ISSN: 2455-8990. Resumen | Enlaces | BibTeX | Etiquetas: dft, KCNQ2 potassium channels, KPG method, local atomic reactivity indices, local molecular orbitals., molecular electrostatic potential, qsar, Retigabine @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} } 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. |
Gomez-Jeria, J S; Contreras-Lira, V Chemistry Research Journal, 4 , pp. 34-45, 2019, ISSN: 2455-8990. Resumen | Enlaces | BibTeX | Etiquetas: Aurora kinase A, common skeleton, dft, electronic structure, epidermal growth factor receptor kinase, Klopman-Peradejordi-Gomez method., KPG model, pharmacophore, qsar @article{RN1005, title = {A DFT analysis of the relationships between electronic structure and inhibition of aurora kinase A and epidermal growth factor receptor kinase by a set of N4-phenyl substituted-7H-pyrrolo[2,3-d]pyrimidin-4-amines}, author = {J.S. Gomez-Jeria and V. Contreras-Lira}, url = {https://www.researchgate.net/publication/336684277_A_DFT_analysis_of_the_relationships_between_electronic_structure_and_inhibition_of_aurora_kinase_A_and_epidermal_growth_factor_receptor_kinase_by_a_set_of_N_4_-phenyl_substituted-7H-pyrrolo23-dpyrimid}, issn = {2455-8990}, year = {2019}, date = {2019-01-10}, journal = {Chemistry Research Journal}, volume = {4}, pages = {34-45}, publisher = {Leon Publications}, abstract = {A quantum-chemical structure-activity study is carried out for the inhibition of aurora kinase A and epidermal growth factor receptor kinase by a group of N4-phenylsubstituted-7H-pyrrolo[2,3-d]pyrimidin-4-amines. The Klopman-Peradejordi-Gomez method was employed. Statistically significant relationships between the variation of the inhibitory capacity of a group of N4-phenylsubstituted-7H-pyrrolo[2,3-d]pyrimidin-4-amines against aurora kinase A and epidermal growth factor receptor kinase and the variation of the values of several local atomic reactivity indices were obtained. The results are presented in the form of a partial pharmacophore that could be useful in the synthesis of new and more powerful molecules.}, keywords = {Aurora kinase A, common skeleton, dft, electronic structure, epidermal growth factor receptor kinase, Klopman-Peradejordi-Gomez method., KPG model, pharmacophore, qsar}, pubstate = {published}, tppubtype = {article} } A quantum-chemical structure-activity study is carried out for the inhibition of aurora kinase A and epidermal growth factor receptor kinase by a group of N4-phenylsubstituted-7H-pyrrolo[2,3-d]pyrimidin-4-amines. The Klopman-Peradejordi-Gomez method was employed. Statistically significant relationships between the variation of the inhibitory capacity of a group of N4-phenylsubstituted-7H-pyrrolo[2,3-d]pyrimidin-4-amines against aurora kinase A and epidermal growth factor receptor kinase and the variation of the values of several local atomic reactivity indices were obtained. The results are presented in the form of a partial pharmacophore that could be useful in the synthesis of new and more powerful molecules. |
Gomez-Jeria, J S; Sanchez-Jara, B Chemistry Research Journal, 4 , pp. 46-59, 2019, ISSN: 2455-8990. Resumen | Enlaces | BibTeX | Etiquetas: adenosine receptors, common skeleton, dft, electronic structure, KPG method, pharmacophore, purine, purine derivatives, qsar, receptor affinity @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} } 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. |
Gautier, K S; Kpotin, G A; Mensah, J -B; Gomez-Jeria, J S Quantum-Chemical Study of the Relationships between Electronic Structure and the Affinity of Benzisothiazolylpiperazine Derivatives for the Dopamine Hd2l and Hd3 Receptors Artículo de revista The Pharmaceutical and Chemical Journal, 6 , pp. 73-90, 2019, ISSN: 2349-7092. Resumen | Enlaces | BibTeX | Etiquetas: dft, hD2L receptor, hD3 receptor, KPG method, qsar, Schizophrenia @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} } 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. |
Gomez-Jeria, J S; Garrido-Saez, N 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 Artículo de revista Chemistry Research Journal,, 4 , pp. 30-42, 2019, ISSN: 2455-8990. Resumen | BibTeX | Etiquetas: 77-LH-28-1, D2 receptor, D3 receptor, D4 receptor, dft, dopamine, electronic structure, KPG method, qsar, receptor affinity @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} } 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. |
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. |
2016 |
Bravo, H; Weiss-Lopez, B; Valdebenito-Gamboa, J; Gomez-Jeria, J S A Theoretical Analysis of the Relationship between the Electronic Structure of Indole Derivatives and Their Phytotoxicity against Lactuca Sativa Seeds Artículo de revista Research Journal of Pharmaceutical Biological and Chemical Sciences, 7 (2), pp. 792-798, 2016, ISSN: 0975-8585. Resumen | Enlaces | BibTeX | Etiquetas: alkaloids allelochemicals, allelopathy, barley derivatives, gramine, indole lactuca management, qsar, resistance, sativa, seedlings, weed @article{bravo2016theoretical, title = {A Theoretical Analysis of the Relationship between the Electronic Structure of Indole Derivatives and Their Phytotoxicity against Lactuca Sativa Seeds}, author = { H. Bravo and B. Weiss-Lopez and J. Valdebenito-Gamboa and J.S. Gomez-Jeria}, url = {/brokenurl#<Go to ISI>://WOS:000410566700271}, issn = {0975-8585}, year = {2016}, date = {2016-01-01}, journal = {Research Journal of Pharmaceutical Biological and Chemical Sciences}, volume = {7}, number = {2}, pages = {792-798}, abstract = {Allelopathic effects of a chemical compound strongly depends on the target species, dose or concentration employed, structure of the molecule and physical properties, such as water solubility, lipophilicity and others. In this work, we present the results of a preliminary quantum-chemical analysis of the possible relationships between the electronic structure of a series of indole derivatives and the percentage of germination inhibition (I) of Lactuca Sativa seeds. The results allow predicting phytotoxicity activity of these compounds, the structural features of an ideal indole derivative, as well as some structural characteristics of the active site.}, keywords = {alkaloids allelochemicals, allelopathy, barley derivatives, gramine, indole lactuca management, qsar, resistance, sativa, seedlings, weed}, pubstate = {published}, tppubtype = {article} } Allelopathic effects of a chemical compound strongly depends on the target species, dose or concentration employed, structure of the molecule and physical properties, such as water solubility, lipophilicity and others. In this work, we present the results of a preliminary quantum-chemical analysis of the possible relationships between the electronic structure of a series of indole derivatives and the percentage of germination inhibition (I) of Lactuca Sativa seeds. The results allow predicting phytotoxicity activity of these compounds, the structural features of an ideal indole derivative, as well as some structural characteristics of the active site. |
2015 |
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. |
2013 |
Vega, De La A P; Alarcon, D A; Gomez-Jeria, J S Journal of the Chilean Chemical Society, 58 (4), pp. 2148-2157, 2013, ISSN: 0717-9707. Resumen | Enlaces | BibTeX | Etiquetas: antigenic binding, c chemistry, core crystal-structure, dependent derivatives, discovery, hcv hepatitis ns5b nucleoside nucleotide, pharmacology, polymerase, protein, qsar, quantum replicons, rna-polymerase, site, structure-affinity, virus @article{RN169, title = {Quantum Chemical Study of the Relationships between Electronic Structure and Pharmacokinetic Profile, Inhibitory Strength toward Hepatitis C Virus Ns5b Polymerase and Hcv Replicons of Indole-Based Compounds}, author = { A.P. De La Vega and D.A. Alarcon and J.S. Gomez-Jeria}, url = {/brokenurl#<Go to ISI>://WOS:000331238800051}, doi = {10.4067/S0717-97072013000400055}, issn = {0717-9707}, year = {2013}, date = {2013-01-01}, journal = {Journal of the Chilean Chemical Society}, volume = {58}, number = {4}, pages = {2148-2157}, abstract = {This paper uses newly developed and extended quantum chemical methods in an attempt to advance the knowledge of the relationship between the variation of several local atomic descriptors of the electronic structure and the variation of the inhibitory capacity of a group of reversible and irreversible inhibitors of hepatitis C virus NS5B polymerase. Good structure-activity relationships were obtained for both kinds of compounds. Some processes are charge-, orbital- and/or steric-controlled. The action mechanisms seem to be different for reversible and irreversible inhibitors. Also, good QSAR equations were obtained for the activities of these compounds in a cellular replicon assay and for pharmacokinetic profiles. The local atomic hardness seems to give a good account of the interaction of the drugs with apolar sites of the partner (enzyme, receptor, etc.). This is the first time that a purely quantum-chemical index is able to deal directly with this kind of interaction.}, keywords = {antigenic binding, c chemistry, core crystal-structure, dependent derivatives, discovery, hcv hepatitis ns5b nucleoside nucleotide, pharmacology, polymerase, protein, qsar, quantum replicons, rna-polymerase, site, structure-affinity, virus}, pubstate = {published}, tppubtype = {article} } This paper uses newly developed and extended quantum chemical methods in an attempt to advance the knowledge of the relationship between the variation of several local atomic descriptors of the electronic structure and the variation of the inhibitory capacity of a group of reversible and irreversible inhibitors of hepatitis C virus NS5B polymerase. Good structure-activity relationships were obtained for both kinds of compounds. Some processes are charge-, orbital- and/or steric-controlled. The action mechanisms seem to be different for reversible and irreversible inhibitors. Also, good QSAR equations were obtained for the activities of these compounds in a cellular replicon assay and for pharmacokinetic profiles. The local atomic hardness seems to give a good account of the interaction of the drugs with apolar sites of the partner (enzyme, receptor, etc.). This is the first time that a purely quantum-chemical index is able to deal directly with this kind of interaction. |
2019 |
A Density Functional Theory Analysis of the relationships between electronic structure and KCNQ2 potassium channels inhibition by a series of retigabine derivatives Artículo de revista Chemistry Research Journal, 4 , pp. 68-79, 2019, ISSN: 2455-8990. |
Chemistry Research Journal, 4 , pp. 34-45, 2019, ISSN: 2455-8990. |
Chemistry Research Journal, 4 , pp. 46-59, 2019, ISSN: 2455-8990. |
Quantum-Chemical Study of the Relationships between Electronic Structure and the Affinity of Benzisothiazolylpiperazine Derivatives for the Dopamine Hd2l and Hd3 Receptors Artículo de revista The Pharmaceutical and Chemical Journal, 6 , pp. 73-90, 2019, ISSN: 2349-7092. |
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 Artículo de revista Chemistry Research Journal,, 4 , pp. 30-42, 2019, ISSN: 2455-8990. |
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. |
2016 |
A Theoretical Analysis of the Relationship between the Electronic Structure of Indole Derivatives and Their Phytotoxicity against Lactuca Sativa Seeds Artículo de revista Research Journal of Pharmaceutical Biological and Chemical Sciences, 7 (2), pp. 792-798, 2016, ISSN: 0975-8585. |
2015 |
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. |
2013 |
Journal of the Chilean Chemical Society, 58 (4), pp. 2148-2157, 2013, ISSN: 0717-9707. |