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