IntegroPectin in aqueous solution: a multi-scale computational investigation of solvation, conformational dynamics, and thermodynamic partitioning of a naringeningalacturonic acid–rhamnose glycoconjugate
Year: 2026
Type: preprint
Abstract: A novel class of flavonoid-pectin bioconjugates sourced via cavitation of citrus processing waste, citrus IntegroPectin pectic polymers exhibit a complex structural synergy between the pectic backbone and co-extracted flavonoids imparting these biopolymers with broad scope biological activity. Using a reductionist approach, we explore the hydration behavior of Model A — a neutral naringenin-esterified disaccharide (GalA(1→2)Rha) modeling the structure of grapefruit IntegroPectin via a multiscale computational workflow spanning isolated-molecule DFT, topological analyses, mixed implicit–explicit iterative micro-solvation, explicitsolvent molecular dynamics, and continuum thermodynamics. The solvation of Model A (naringenin–galacturonic acid–rhamnose) is governed by a rigid, preorganized conformation in which the most electrostatically attractive sites are topologically saturated by intramolecular hydrogen bonds. Water therefore occupies a hierarchy of available rather than optimal sites, forming an anisotropic percolating network whose electronic, geometric, topological, and spectroscopic signatures are mutually consistent across four levels of theory and three timescales. Analysis points to a genuine decoupling between the spatial and electronic descriptions of hydration that neither a purely energetic nor a purely geometric analysis could reveal alone.
Source: ChemRxiv
Language: English
Subfield: Plant Science
Domain: Life Sciences
Open Access status: green
Awards: G1490680554, G1911554930
OpenAlex ID: W7213560855