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. |
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. |