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Abstract
Imparted with uniquely high and broad-scope bioactivity including antioxidant, anti-inflammatory, cardioprotective, neuroprotective, antimicrobial and anticancer properties, the IntegroPectin bioconjugate obtained from citrus processing waste via hydrodynamic cavitation (HC) was investigated via Density Functional Theory computational approach. The main flavonoids of grapefruit (naringenin), orange (hesperidin), and lemon (eriocitrin) were taken into account along with a model structure for pectin including the RG-I rhamnogalacturonan chains. Results indicate that the pectin-flavonoid conjugate formation is slightly endergonic for all three conjugates, confirming the key role of HC in opening an energy window that allows overcoming the slightly positive ΔGform thanks to the energy released by the imploding cavitation bubbles. Remarkably, recent experimental results confirm these theoretical findings.
Supplementary materials
Title
Cartesian Coordinates along with electronic energies of all the clusters discussed in the main text.
Description
Cartesian Coordinates along with electronic energies of all the clusters discussed in the main text.
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