Molecular Insights into Protein-Polyphenols Aggregation. A Dynamic and Topological Description

PETELSKI, NICOLAI; PAMIES, SILVANA CARINA; BENITEZ, ELISA INES; LATAZA ROVALETTI, MERCEDES; SOSA, GLADIS LAURA

CHEMISTRY SELECT

Willey

Lugar: Londres; Año: 2017

2365-6549

Protein-polyphenols interactions are of greatest interest inseveral fields like food technology and leather industry. Also, it isthought that these interactions are responsible for the undesiredphenomenon of colloidal turbidity. However, there is sparseinformation about the molecular implications leading to thisphenomenon. In this study, Molecular Dynamic (MD) simulations inconjunction with the analysis of the topology of the electron densityare used to study protein/polyphenol interactions in a model systemwhich consists of a ternary mixture of water, the flavonoids Catechinand Procianidin B3 and proline pentapeptides. After 50 ns ofsimulation, root mean square deviation, root mean square fluctuationand number of hydrogen bonds were calculated. Information aboutthe intermolecular interactions that drive the assembly of colloidalcomplexes has been obtained by the analysis of the electron chargedensity. Results show the formation of a stable adduct, with a verycomplex network of conventional and non-conventional hydrogenbonds. This study has also shown the significance of C-H...O andC-H...Pi interactions in the phenomenon of colloidal turbidity.