Molecular mechanism of epicatechin gallate binding with carboxymethyl β-glucan and its effect on antibacterial activity. (15th December 2022)

• Record Type: Journal Article
• Authors: Wang, Jingyi; Yu, Zuwei; Wu, Wenjuan; He, Shumin; Xie, Bijun; Wu, Muci; Sun, Zhida
• Is Part Of: Carbohydrate polymers. Volume 298(2022)
• Publication Date: 2022-12-15
• Subjects: E. coli Escherichia coli -- CMPN the anionic fraction of carboxymethyl pachyman -- LSPOC lotus seedpod oligomeric procyanidins -- C (+)-catechin -- EC (−)-epicatechin -- B1/B2 procyanidins dimer B1/B2 -- ECG epicatechin gallate -- SEC-MALLS size exclusion chromatography coupled with multi-angle laser light scattering -- 2Dcos two-dimensional Fourier transform infrared correlation spectrum -- NMR nuclear magnetic resonance -- MD simulation molecular dynamics simulation; Flavanols-polysaccharide interaction -- Antibacterial activity -- NMR -- Two-dimensional FT-IR -- Molecular dynamics simulation; Polysaccharides -- Periodicals; Polysaccharides -- Periodicals; Polysaccharides -- Périodiques; Electronic journals; 547.78
• DOI: 10.1016/j.carbpol.2022.120105
• Languages: English
• ISSNs: 0144-8617

Abstract

Abstract: The non-covalent binding between flavanols and polysaccharides has impacts on their bioactivities, but the binding mechanism is less understood. This work aimed to unveil the non-covalent interactions between epicatechin gallate (ECG) and anionic carboxymethyl Poria cocos polysaccharide (CMP N ) at the structural and molecular level based on the synergistic antibacterial effect between them. The results suggested that there was hydrogen bonding, hydrophobic and electrostatic interaction between ECG and CMP N, which was also supported by the results of molecular dynamics simulations. The resulting changes in physicochemical properties enhanced the antibacterial activity of the ECG-CMP N mixture. More specifically, through two-dimensional Fourier transform infrared correlation spectrum (2D-FT-IR) and nuclear magnetic resonance spectroscopy (NMR) analysis, COO − in CMP N carboxymethyl and CO in ECG galloyl had the highest response priority and binding strength in the interaction, allowing us to conclude the critical functional groups that affect the non-covalent interactions of polysaccharide and flavanols and their bioactivities. Graphical abstract: Unlabelled Image