Computational modelling to simulate colonic fermentation of prebiotic oligosaccharide structures

Sabater, Carlos; Blanco Doval, Ana; Margolles Barros, Abelardo; Corzo, Nieves; Montilla, Antonia

Computational modelling to simulate colonic fermentation of prebiotic oligosaccharide structures

Resumen del póster presentado al 8th International Human Microbiome Consortium Congress (IHMC), celebrado de forma virtual del 19 al 21 de octubre de 2021.

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Main Authors:	Sabater, Carlos, Blanco Doval, Ana, Margolles Barros, Abelardo, Corzo, Nieves, Montilla, Antonia
Format:	póster de congreso biblioteca
Language:	English
Published:	2021
Online Access:	http://hdl.handle.net/10261/263624
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id	dig-cial-es-10261-263624
record_format	koha
spelling	dig-cial-es-10261-2636242022-03-11T03:27:36Z Computational modelling to simulate colonic fermentation of prebiotic oligosaccharide structures Sabater, Carlos Blanco Doval, Ana Margolles Barros, Abelardo Corzo, Nieves Montilla, Antonia Resumen del póster presentado al 8th International Human Microbiome Consortium Congress (IHMC), celebrado de forma virtual del 19 al 21 de octubre de 2021. There is a general interest in finding novel prebiotic structures with enhanced biological properties. Colonic fermentation is a complex process and few attempts to develop biophysical simulations of colonic function have been made. In addition, computational methods to predict microbial fermentation profiles of specific oligosaccharide structures have not been described yet. Therefore, the aim of this work was to develop a computational workflow to simulate fermentative patterns of novel prebiotic structures. For this purpose, glycosidic bond properties of pectic oligosaccharides (POS), selected as novel prebiotic candidates, were determined by replica exchange molecular dynamics simulations. Then, interaction mechanisms between POS and a battery of glycosidases from a healthy gut microbiota were investigated through molecular docking. Binding energies of enzyme-substrate complexes were determined by molecular dynamics simulations. Finally, kinetic parameters of each reaction were introduced as inputs in CompuGut colonic simulation model. According to the results obtained, larger POS showed the highest radius of gyration, which decreased in branched molecules. Several polar contacts between glutamic acid, catalytic residues from the active site of glycosidases, and POS were elucidated. In general, affinity values were higher for beneficial species than pathogenic ones, highlighting the specificity of POS. The highest hydrolysis rate was obtained for galacturonic acid-rhamnose-galacturonic acid trisaccharide, while the presence of partial negative charges and high radius of gyration enhanced short chain fatty acid formation and microbial growth in distal colon. This novel approach could be useful to rationally design microbiota-targeted personalised medicine interventions. Peer reviewed 2022-03-10T10:42:41Z 2022-03-10T10:42:41Z 2021 póster de congreso http://purl.org/coar/resource_type/c_6670 8th International Human Microbiome Consortium Congress (2021) http://hdl.handle.net/10261/263624 en Sí none
institution	CIAL ES
collection	DSpace
country	España
countrycode	ES
component	Bibliográfico
access	En linea
databasecode	dig-cial-es
tag	biblioteca
region	Europa del Sur
libraryname	Biblioteca del CIAL España
language	English
description	Resumen del póster presentado al 8th International Human Microbiome Consortium Congress (IHMC), celebrado de forma virtual del 19 al 21 de octubre de 2021.
format	póster de congreso
author	Sabater, Carlos Blanco Doval, Ana Margolles Barros, Abelardo Corzo, Nieves Montilla, Antonia
spellingShingle	Sabater, Carlos Blanco Doval, Ana Margolles Barros, Abelardo Corzo, Nieves Montilla, Antonia Computational modelling to simulate colonic fermentation of prebiotic oligosaccharide structures
author_facet	Sabater, Carlos Blanco Doval, Ana Margolles Barros, Abelardo Corzo, Nieves Montilla, Antonia
author_sort	Sabater, Carlos
title	Computational modelling to simulate colonic fermentation of prebiotic oligosaccharide structures
title_short	Computational modelling to simulate colonic fermentation of prebiotic oligosaccharide structures
title_full	Computational modelling to simulate colonic fermentation of prebiotic oligosaccharide structures
title_fullStr	Computational modelling to simulate colonic fermentation of prebiotic oligosaccharide structures
title_full_unstemmed	Computational modelling to simulate colonic fermentation of prebiotic oligosaccharide structures
title_sort	computational modelling to simulate colonic fermentation of prebiotic oligosaccharide structures
publishDate	2021
url	http://hdl.handle.net/10261/263624
work_keys_str_mv	AT sabatercarlos computationalmodellingtosimulatecolonicfermentationofprebioticoligosaccharidestructures AT blancodovalana computationalmodellingtosimulatecolonicfermentationofprebioticoligosaccharidestructures AT margollesbarrosabelardo computationalmodellingtosimulatecolonicfermentationofprebioticoligosaccharidestructures AT corzonieves computationalmodellingtosimulatecolonicfermentationofprebioticoligosaccharidestructures AT montillaantonia computationalmodellingtosimulatecolonicfermentationofprebioticoligosaccharidestructures
_version_	1777671540467302400

Computational modelling to simulate colonic fermentation of prebiotic oligosaccharide structures

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