Artichoke pectic oligosaccharide characterisation and virtual screening of prebiotic properties using in silico colonic fermentation. (1st March 2021)

• Record Type: Journal Article
• Authors: Sabater, Carlos; Blanco-Doval, Ana; Margolles, Abelardo; Corzo, Nieves; Montilla, Antonia
• Is Part Of: Carbohydrate polymers. Volume 255(2021)
• Publication Date: 2021-03-01
• Subjects: Pectin (PubChem CID: 441476) -- Galacturonic acid (PubChem CID: 439215) -- Digalacturonic acid (PubChem CID: 439694) -- Trigalacturonic acid (PubChem CID: 4472903) -- Tetragalacturonic acid (PubChem CID: 5459352) -- Butyrate (PubChem CID: 104775) -- Endo-polygalacturonase (EC: 3.2.1.15) -- Rhamnogalacturonyl hydrolase (EC: 3.2.1.172) -- α-l-arabinofuranosidase (EC: 3.2.1.55) -- β-Galactosidase (EC: 3.2.1.23); Artificial neural network -- Molecular dynamics -- Conformational analysis -- Molecular docking -- Molecular descriptors -- POS; Polysaccharides -- Periodicals; Polysaccharides -- Periodicals; Polysaccharides -- Périodiques; Electronic journals; 547.78
• DOI: 10.1016/j.carbpol.2020.117367
• Languages: English
• ISSNs: 0144-8617

Abstract

Graphical abstract: Highlights: Artichoke pectic oligosaccharides (POS) obtainment was optimized by machine learning. Bonds of POS, elucidated by MALDI-TOF, were analysed by molecular dynamics simulation. Affinity of individual POS to microbial glycosidases was studied by molecular docking. Structure-activity relationships were suggested based on POS molecular descriptors. In silico colonic fermentation of specific POS has been described for the first time. Abstract: The aim of this work was to develop a comprehensive workflow to elucidate molecular features of artichoke pectic oligosaccharides (POS) contributing to high potential prebiotic activity. First, obtainment of artichoke POS by Pectinex® Ultra-Olio was optimised using an artificial neural network. Under optimal conditions (pH 6.86; 1.5 h; enzyme dose 520.5 U/g pectin) POS yield was 624 mg/g pectin. Oligosaccharide structures (Mw < 1.3 kDa) were characterised by MALDI-TOF-MS. Then, conformational analysis of glycosidic bonds was performed by replica exchange molecular dynamics simulations and interaction mechanisms between POS and several microbial glycosidases were proposed by molecular modelling. Chemical information was integrated in virtual simulations of colonic fermentation. Highest hydrolysis rate was obtained for GalA-Rha-GalA trisaccharide, while the presence of partial negative charges and high radius of gyration enhance short chain fatty acid formation in distal colon. Established structure-activity relationships could help the rational design of prebiotics and clinical trials.