Preparation, Structural Elucidation, and In Silico Prebiotic Evaluation of Pectin Oligosaccharides from Apple Pectin
4 affiliations
- 1Xiamen Key Laboratory of Traditional Chinese Medicine Bio-Engineering, School of Pharmacy, Xiamen Medical College, Xiamen 361023, China
- 2Department of Chemical and Biochemical Engineering, College of Chemistry and Chemical Engineering, Xiamen University, Xiamen 361005, China
- 3Tianjin Key Laboratory of Food Science and Health, Research Institute of Public Health, School of Medicine, Nankai University, No. 38, Tongyan Road, Haihe Education Park, Tianjin 300350, China
- 4College of Chemistry and Chemical Engineering, Pingdingshan University, Pingdingshan 467000, China
Abstract
Pectin oligosaccharides (POS) recovered from agro-industrial by-products are attracting attention as candidate prebiotics, yet obtaining structurally defined neutral POS and screening their activity remains challenging. This study prepared neutral POS from commercial apple pectin by controlled acid hydrolysis (0.05 M TFA, 80 °C, 1 h), ethanol precipitation, ultrafiltration (<3 kDa), and DEAE-Sepharose CL-6B chromatography, yielding a neutral P-1 fraction (3.6% w/w). The fraction was characterized by PMP-HPLC, HPSEC-RID, and UPLC-HILIC-MS/MS, revealing a bulk composition dominated by galactose, glucose, and arabinose, with five selected neutral oligosaccharides (DP 2–5). The prebiotic potential of these five selected, tentatively assigned oligosaccharides was evaluated in silico by simulation against 13 microbial glycosidases and by simulating colonic fermentation with CompuGUT using kinetic parameters derived from binding energies. The docking matrix showed favorable and enzyme-selective binding (−10.3 to −4.6 kcal/mol), with the strongest complexes involving component D–A7LXS9 (−8.9 kcal/mol) and component E–Q93GI5 (−10.3 kcal/mol). CompuGUT predicted complete hydrolysis of all five components within 48 h and increased mucosal biomass, indicating that these five selected compounds are predicted to be fermentable and to support microbial growth at the mucosal surface. These findings provide an integrated strategy for the preparation, structural characterization, and rapid functional screening of neutral POS, facilitating the identification of structurally defined pectin-derived prebiotic candidates.
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BibTeX
@article{chi2026preparation,
title = {{Preparation, Structural Elucidation, and In Silico Prebiotic Evaluation of Pectin Oligosaccharides from Apple Pectin}},
author = {Guoxiang Chi and Shuyu Zu and Yousi Fu and Huipeng Liu},
journal = {Biomolecules},
year = {2026},
month = oct,
doi = {10.3390/biom16101436},
url = {https://www.mdpi.com/2218-273X/16/10/1436},
note = {CC BY 4.0},
}
RIS
TY - JOUR
TI - Preparation, Structural Elucidation, and In Silico Prebiotic Evaluation of Pectin Oligosaccharides from Apple Pectin
AU - Guoxiang Chi
AU - Shuyu Zu
AU - Yousi Fu
AU - Huipeng Liu
PY - 2026
DA - 2026/10/01
JO - Biomolecules
DO - 10.3390/biom16101436
UR - https://www.mdpi.com/2218-273X/16/10/1436
AB - Pectin oligosaccharides (POS) recovered from agro-industrial by-products are attracting attention as candidate prebiotics, yet obtaining structurally defined neutral POS and screening their activity remains challenging. This study prepared neutral POS from commercial apple pectin by controlled acid hydrolysis (0.05 M TFA, 80 °C, 1 h), ethanol precipitation, ultrafiltration (<3 kDa), and DEAE-Sepharose CL-6B chromatography, yielding a neutral P-1 fraction (3.6% w/w). The fraction was characterized by PMP-HPLC, HPSEC-RID, and UPLC-HILIC-MS/MS, revealing a bulk composition dominated by galactose, glucose, and arabinose, with five selected neutral oligosaccharides (DP 2–5). The prebiotic potential of these five selected, tentatively assigned oligosaccharides was evaluated in silico by simulation against 13 microbial glycosidases and by simulating colonic fermentation with CompuGUT using kinetic parameters derived from binding energies. The docking matrix showed favorable and enzyme-selective binding (−10.3 to −4.6 kcal/mol), with the strongest complexes involving component D–A7LXS9 (−8.9 kcal/mol) and component E–Q93GI5 (−10.3 kcal/mol). CompuGUT predicted complete hydrolysis of all five components within 48 h and increased mucosal biomass, indicating that these five selected compounds are predicted to be fermentable and to support microbial growth at the mucosal surface. These findings provide an integrated strategy for the preparation, structural characterization, and rapid functional screening of neutral POS, facilitating the identification of structurally defined pectin-derived prebiotic candidates.
SN - 2218-273X
ER -