Artículo
Conformational and electronic study of dopamine interacting with the D2 dopamine receptor
Tosso, Rodrigo David
; Parravicini, Oscar
; Zarycz, Maria Natalia Cristina
; Angelina, Emilio Luis
; Vettorazzi, Marcela Cristina
; Peruchena, Nelida Maria
; Andujar, Sebastian Antonio
; Enriz, Ricardo Daniel
Fecha de publicación:
08/06/2020
Editorial:
John Wiley & Sons Inc
Revista:
Journal of Computational Chemistry
ISSN:
0192-8651
e-ISSN:
1096-987X
Idioma:
Inglés
Tipo de recurso:
Artículo publicado
Clasificación temática:
Resumen
We report an exhaustive conformational and electronic study on dopamine (DA) interacting with the D2 dopamine receptor (D2DR). For the first time, the complete surface of the conformational potential energy of the complex DA/D2DR is reported. Such a surface was obtained through the use of QM/MM calculations. A detailed study of the molecular interactions that stabilize and destabilize the different molecular complexes was carried out using two techniques: Quantum Theory of Atoms in Molecules computations and nuclear magnetic shielding constants calculations. A comparative study of the behavior of DA in the gas phase, aqueous solution, and in the active site of D2DR has allowed us to evaluate the degree of deformation suffered by the ligand and, therefore, analyze how rustic are the lock-key model and the induced fit theory in this case. Our results allow us to propose one of the conformations obtained as the “biologically relevant” conformation of DA when it is interacting with the D2DR.
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Articulos(IMIBIO-SL)
Articulos de INST. MULTIDICIPLINARIO DE INV. BIO. DE SAN LUIS
Articulos de INST. MULTIDICIPLINARIO DE INV. BIO. DE SAN LUIS
Articulos(IQUIBA-NEA)
Articulos de INSTITUTO DE QUIMICA BASICA Y APLICADA DEL NORDESTE ARGENTINO
Articulos de INSTITUTO DE QUIMICA BASICA Y APLICADA DEL NORDESTE ARGENTINO
Citación
Tosso, Rodrigo David; Parravicini, Oscar; Zarycz, Maria Natalia Cristina; Angelina, Emilio Luis; Vettorazzi, Marcela Cristina; et al.; Conformational and electronic study of dopamine interacting with the D2 dopamine receptor; John Wiley & Sons Inc; Journal of Computational Chemistry; 41; 21; 8-6-2020; 1898-1911
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