In silico study of the interaction between casein with tocopherols: preliminary evaluation of lipophilic substrate inclusion on proteic matrix.

Bovine casein is a family of milk proteins with hydrophilic and hydrophobic regions that show block distribution within the protein chain. These amphiphilic properties offer great potential as a material for being used as a matrix for transport active materials as tocopherol. In this work, we aim t...

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Autores principales: Guntero, Vanina A., Gutierrez, Leandro, Kneeteman, María N., Ferretti, Cristián A.
Formato: Artículo draft
Lenguaje:Inglés
Publicado: 2021
Materias:
in silico study
tocopherols
casein
interaction ligand-protein
Acceso en línea:http://hdl.handle.net/20.500.12272/4837
Aporte de:
RIA - Repositorio Institucional Abierto (UTN) de Universidad Tecnológica Nacional
id I68-R174-20.500.12272-4837
record_format dspace
institution Universidad Tecnológica Nacional
institution_str I-68
repository_str R-174
collection RIA - Repositorio Institucional Abierto (UTN)
language Inglés
topic in silico study
tocopherols
casein
interaction ligand-protein
spellingShingle in silico study
tocopherols
casein
interaction ligand-protein
Guntero, Vanina A.
Gutierrez, Leandro
Kneeteman, María N.
Ferretti, Cristián A.
In silico study of the interaction between casein with tocopherols: preliminary evaluation of lipophilic substrate inclusion on proteic matrix.
topic_facet in silico study
tocopherols
casein
interaction ligand-protein
description Bovine casein is a family of milk proteins with hydrophilic and hydrophobic regions that show block distribution within the protein chain. These amphiphilic properties offer great potential as a material for being used as a matrix for transport active materials as tocopherol. In this work, we aim to evaluate the interaction of α1-casein, the main fraction of the casein, with vitamin E by docking calculations. Docking studies were conducted by using SwissDock and DockThor servers. Using specific scoring functions based on energy terms were obtained the best protein-ligand binding models. The observed interactions between vitamin E and amino acid residues consisting of several hydrophobic interactions (e.g., with Tyr119, Ala144, Trp179, Met211, Pro212). A few hydrogen bonds were observed between phenyl group of vitamin E and carboxylate group of glutamic acid residue (e.g., with Glu85, Glu148). In conclusion, the results suggest that exists a major interaction of vitamin E with random coil structure that the interaction with segments formed by α-helix and β-sheet. This implies that in random coil segments predominance hydrophobic domains.
format Artículo
draft
author Guntero, Vanina A.
Gutierrez, Leandro
Kneeteman, María N.
Ferretti, Cristián A.
author_facet Guntero, Vanina A.
Gutierrez, Leandro
Kneeteman, María N.
Ferretti, Cristián A.
author_sort Guntero, Vanina A.
title In silico study of the interaction between casein with tocopherols: preliminary evaluation of lipophilic substrate inclusion on proteic matrix.
title_short In silico study of the interaction between casein with tocopherols: preliminary evaluation of lipophilic substrate inclusion on proteic matrix.
title_full In silico study of the interaction between casein with tocopherols: preliminary evaluation of lipophilic substrate inclusion on proteic matrix.
title_fullStr In silico study of the interaction between casein with tocopherols: preliminary evaluation of lipophilic substrate inclusion on proteic matrix.
title_full_unstemmed In silico study of the interaction between casein with tocopherols: preliminary evaluation of lipophilic substrate inclusion on proteic matrix.
title_sort in silico study of the interaction between casein with tocopherols: preliminary evaluation of lipophilic substrate inclusion on proteic matrix.
publishDate 2021
url http://hdl.handle.net/20.500.12272/4837
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