Theoretical study on the chemical stability of adrenalin species
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| Formato: | Artículo científico |
| Lenguaje: | en |
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Sociedad Mexicana de Física A.C.
2013
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| _version_ | 1876443785444982784 |
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| author | V. G. Gámez-García |
| author_facet | V. G. Gámez-García |
| contents | Theoretical study on the chemical stability of adrenalin species V. G. Gámez-García M. E. Palomar-Pardavé M. A. Romero-Romo A. Cuán C. M. Cortés-Romero M. T. Ramírez-Silva Física, Astronomía y Matemáticas DFT adrenalina neurotransmisores especies químicas estructura electrónica A theoretical study for the adrenalin molecule was carried out to reproduce the electronic properties for the neutral, protonated and oxidized forms of adrenalin. The dihedral angle H-C-N-H and the three angles from the alcohols groups, –COH, were rotated to obtain the Potential Energy Surface (PES), in which the corresponding minimal energy was for the extended geometry, namely, MinGlob. This species was used as reference to derive the protonated and oxidized species. The predominant species at the physiological pH is the protonated form in which a proton interacts with the amino group imparting stability to the molecule. The proton addition reduces susceptibility of the molecule towards oxidation-reduction reactions of the amino group. However, the cathecol group from the ring of the protonated species becomes rather prone to react. The HOMO and LUMO iso-surfaces distribution are presented for each of the chemical adrenalin species and their electronic redistribution was obtained as shown by the chemical potential and the reactivity index for each species. The calculated global hardness leads to the following stability order: neutral > protonated > oxidized products, while with the chemical potential the opposite stability order is obtained. 2013 artículo científico 0035-001X https://www.redalyc.org/articulo.oa?id=57030970022 en http://www.redalyc.org/revista.oa?id=570 Revista Mexicana de Física application/pdf Sociedad Mexicana de Física A.C. Revista Mexicana de Física (México) Num.1 Vol.59 |
| format | Artículo científico |
| id | redalyc_57030970022 |
| institution | Redalyc |
| language | en |
| publishDate | 2013 |
| publisher | Sociedad Mexicana de Física A.C. |
| spellingShingle | Theoretical study on the chemical stability of adrenalin species V. G. Gámez-García Física, Astronomía y Matemáticas DFT adrenalina neurotransmisores especies químicas estructura electrónica Theoretical study on the chemical stability of adrenalin species V. G. Gámez-García M. E. Palomar-Pardavé M. A. Romero-Romo A. Cuán C. M. Cortés-Romero M. T. Ramírez-Silva Física, Astronomía y Matemáticas DFT adrenalina neurotransmisores especies químicas estructura electrónica A theoretical study for the adrenalin molecule was carried out to reproduce the electronic properties for the neutral, protonated and oxidized forms of adrenalin. The dihedral angle H-C-N-H and the three angles from the alcohols groups, –COH, were rotated to obtain the Potential Energy Surface (PES), in which the corresponding minimal energy was for the extended geometry, namely, MinGlob. This species was used as reference to derive the protonated and oxidized species. The predominant species at the physiological pH is the protonated form in which a proton interacts with the amino group imparting stability to the molecule. The proton addition reduces susceptibility of the molecule towards oxidation-reduction reactions of the amino group. However, the cathecol group from the ring of the protonated species becomes rather prone to react. The HOMO and LUMO iso-surfaces distribution are presented for each of the chemical adrenalin species and their electronic redistribution was obtained as shown by the chemical potential and the reactivity index for each species. The calculated global hardness leads to the following stability order: neutral > protonated > oxidized products, while with the chemical potential the opposite stability order is obtained. 2013 artículo científico 0035-001X https://www.redalyc.org/articulo.oa?id=57030970022 en http://www.redalyc.org/revista.oa?id=570 Revista Mexicana de Física application/pdf Sociedad Mexicana de Física A.C. Revista Mexicana de Física (México) Num.1 Vol.59 |
| title | Theoretical study on the chemical stability of adrenalin species |
| topic | Física, Astronomía y Matemáticas DFT adrenalina neurotransmisores especies químicas estructura electrónica |
| url | https://www.redalyc.org/articulo.oa?id=57030970022 |