2019 |
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. |
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. |
2019 |
Chemistry Research Journal, 4 , pp. 34-45, 2019, ISSN: 2455-8990. |
Chemistry Research Journal, 4 , pp. 46-59, 2019, ISSN: 2455-8990. |
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. |