Artículo
Molecular Insights into Protein-Polyphenols Aggregation: A Dynamic and Topological Description
Petelski, Andre Nicolai
; Pamies, Silvana Carina; Benitez, Elisa Ines
; Lataza Rovaletti, María Mercedes; Sosa, Gladis Laura
Fecha de publicación:
07/2017
Editorial:
Wiley Blackwell Publishing, Inc
Revista:
Chemistry Select
ISSN:
2365-6549
Idioma:
Inglés
Tipo de recurso:
Artículo publicado
Clasificación temática:
Resumen
Protein-polyphenols interactions are of greatest interest in several fields like food technology and leather industry. Also, it is thought that these interactions are responsible for the undesired phenomenon of colloidal turbidity. However, there is sparse information about the molecular implications leading to this phenomenon. In this study, Molecular Dynamic (MD) simulations in conjunction with the analysis of the topology of the electron density are used to study protein/polyphenol interactions in a model system which consists of a ternary mixture of water, the flavonoids Catechin and Procianidin B3 and proline pentapeptides. After 50 ns of simulation, root mean square deviation, root mean square fluctuation and number of hydrogen bonds were calculated. Information about the intermolecular interactions that drive the assembly of colloidal complexes has been obtained by the analysis of the electron charge density. Results show the formation of a stable adduct, with a very complex network of conventional and non-conventional hydrogen bonds. This study has also shown the significance of C-H⋅⋅⋅O and C-H⋅⋅⋅π interactions in the phenomenon of colloidal turbidity.
Palabras clave:
Aggregation
,
Computational Chemistry
,
Hydrogen Bonds
,
Molecular Dynamics
,
Qtaim
Archivos asociados
Licencia
Identificadores
Colecciones
Articulos(CCT - NORDESTE)
Articulos de CTRO.CIENTIFICO TECNOL.CONICET - NORDESTE
Articulos de CTRO.CIENTIFICO TECNOL.CONICET - NORDESTE
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
Petelski, Andre Nicolai; Pamies, Silvana Carina; Benitez, Elisa Ines; Lataza Rovaletti, María Mercedes; Sosa, Gladis Laura; Molecular Insights into Protein-Polyphenols Aggregation: A Dynamic and Topological Description; Wiley Blackwell Publishing, Inc; Chemistry Select; 2; 20; 7-2017; 5608-5615
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