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Published on: July 31, 2019
Artichoke pectic oligosaccharide characterisation and virtual screening of prebiotic properties using in silico
Carlos Sabater1, Ana Blanco-Doval2, Abelardo Margolles3
1Instituto de Investigación en Ciencias de la Alimentación CIAL, (CSIC-UAM) CEI (UAM + CSIC), C/Nicolás Cabrera, 9, E-28049, Madrid, Spain; Department of Microbiology and Biochemistry of Dairy Products, Instituto de Productos Lácteos de Asturias (IPLA), Consejo Superior de Investigaciones Científicas (CSIC), Paseo Río Linares S/N, Villaviciosa, 33300, Asturias, Spain; Instituto de Investigación Sanitaria del Principado de Asturias (ISPA), Oviedo, 33011, Asturias, Spain.
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.
