Solvation and Proton-Coupled Electron Transfer Reduction Potential of 2NO• to 1HNO in Aqueous Solution: A Theoretical Investigation
In this work, quantum mechanical calculations and Monte Carlo statistical mechanical simulations were carried out to investigate the solvation properties of HNO in aqueous solution and to evaluate the proton-coupled one electron reduction potential of 2NO to 1HNO, which is essential missing informat...
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American Chemical Society
2017
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| 003 | AR-BaUEN | ||
| 005 | 20230518204900.0 | ||
| 008 | 190410s2017 xx ||||fo|||| 00| 0 eng|d | ||
| 024 | 7 | |2 scopus |a 2-s2.0-85024921167 | |
| 040 | |a Scopus |b spa |c AR-BaUEN |d AR-BaUEN | ||
| 030 | |a JPCBF | ||
| 100 | 1 | |a Venâncio, M.F. | |
| 245 | 1 | 0 | |a Solvation and Proton-Coupled Electron Transfer Reduction Potential of 2NO• to 1HNO in Aqueous Solution: A Theoretical Investigation |
| 260 | |b American Chemical Society |c 2017 | ||
| 270 | 1 | 0 | |m Doctorovich, F.; Departamento de Química Inorganica, Analítica y Química Física, Facultad de Ciencias Exactas y Naturales (INQUIMAE-CONICET), Universidad de Buenos Aires, Ciudad UniversitariaArgentina; email: doctorovich@qi.fcen.uba.ar |
| 506 | |2 openaire |e Política editorial | ||
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| 520 | 3 | |a In this work, quantum mechanical calculations and Monte Carlo statistical mechanical simulations were carried out to investigate the solvation properties of HNO in aqueous solution and to evaluate the proton-coupled one electron reduction potential of 2NO to 1HNO, which is essential missing information to understand the fate of 2NO in the biological medium. Our results showed that the 1HNO molecule acts mainly as a hydrogen bond donor in aqueous solution with an average energy of -5.5 ± 1.3 kcal/mol. The solvation free energy of 1HNO in aqueous solution, computed using three approaches based on the linear response theory, revealed that the current prediction of the hydration free energy of HNO is, at least, 2 times underestimated. We proposed two pathways for the production of HNO through reduction of NO. The first pathway is the direct reduction of NO through proton-coupled electron transfer to produce HNO, and the second path is the reduction of the radical anion HONO•-, which is involved in equilibrium with NO in aqueous solution. We have shown that both pathways are viable processes under physiological conditions, having reduction potentials of E°′ = -0.161 V and E°′ ≈ 1 V for the first and second pathways, respectively. The results shows that both processes can be promoted by well-known biological reductants such as NADH, ascorbate, vitamin E (tocopherol), cysteine, and glutathione, for which the reduction potential at physiological pH is around -0.3 to -0.5 V. The computed reduction potential of NO through the radical anion HONO•- can also explain the recent experimental findings on the formation of HNO through the reduction of NO, promoted by H2S, vitamin C, and aromatic alcohols. Therefore, these results contribute to shed some light into the question of whether and how HNO is produced in vivo and also for the understanding of the biochemical and physiological effects of NO. © 2017 American Chemical Society. |l eng | |
| 536 | |a Detalles de la financiación: Conselho Nacional de Desenvolvimento Científico e Tecnológico, CNPq | ||
| 536 | |a Detalles de la financiación: Fundação de Amparo à Pesquisa do Estado de Minas Gerais | ||
| 536 | |a Detalles de la financiación: Conselho Nacional de Desenvolvimento Científico e Tecnológico, CNPq | ||
| 536 | |a Detalles de la financiación: Agencia Nacional de Promoción Científica y Tecnológica, PICT 2014-1278 | ||
| 536 | |a Detalles de la financiación: Fundação de Amparo à Pesquisa do Estado de Minas Gerais | ||
| 536 | |a Detalles de la financiación: Consejo Nacional de Investigaciones Científicas y Técnicas | ||
| 536 | |a Detalles de la financiación: The authors would like to thank the CNPq (Conselho Nacional de Desenvolvimento Cientif? co e Tecnol?gico, INCT-Cat?lise) and FAPEMIG (Funda??o de Amparo ? Pesquisa do Estado de Minas Gerais) and ANPCYT (PICT 2014-1278) for the financial support and research grants. F.D. is a member of CONICET. | ||
| 593 | |a Laboratório de Química Computacional e Modelagem Molecular (LQC-MM), Departamento de Química, ICEx, Universidade Federal de Minas Gerais, Pampulha, Belo Horizonte, MG 31270-901, Brazil | ||
| 593 | |a Departamento de Química Inorganica, Analítica y Química Física, Facultad de Ciencias Exactas y Naturales (INQUIMAE-CONICET), Universidad de Buenos Aires, Ciudad Universitaria, Buenos Aires, Argentina | ||
| 690 | 1 | 0 | |a AMINO ACIDS |
| 690 | 1 | 0 | |a BIOINFORMATICS |
| 690 | 1 | 0 | |a ELECTRON TRANSITIONS |
| 690 | 1 | 0 | |a FREE ENERGY |
| 690 | 1 | 0 | |a FREE RADICAL REACTIONS |
| 690 | 1 | 0 | |a HYDROGEN BONDS |
| 690 | 1 | 0 | |a MONTE CARLO METHODS |
| 690 | 1 | 0 | |a PHYSIOLOGY |
| 690 | 1 | 0 | |a QUANTUM THEORY |
| 690 | 1 | 0 | |a SOLUTIONS |
| 690 | 1 | 0 | |a SOLVATION |
| 690 | 1 | 0 | |a HYDRATION FREE ENERGIES |
| 690 | 1 | 0 | |a LINEAR-RESPONSE THEORY |
| 690 | 1 | 0 | |a ONE-ELECTRON REDUCTION POTENTIALS |
| 690 | 1 | 0 | |a PHYSIOLOGICAL CONDITION |
| 690 | 1 | 0 | |a PROTON COUPLED ELECTRON TRANSFERS |
| 690 | 1 | 0 | |a QUANTUM-MECHANICAL CALCULATION |
| 690 | 1 | 0 | |a SOLVATION FREE ENERGIES |
| 690 | 1 | 0 | |a THEORETICAL INVESTIGATIONS |
| 690 | 1 | 0 | |a REDUCTION |
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| 700 | 1 | |a Doctorovich, F. | |
| 700 | 1 | |a Rocha, W.R. | |
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