Citrus IntegroPectin: a computational insight

Imparted with uniquely high and broad-scope bioactivity including antioxidant, anti-inflammatory, cardioprotective, neuroprotective, antimicrobial and anticancer properties, the IntegroPectin phytocomplex obtained from citrus processing waste via hydrodynamic cavitation (HC) was investigated via Density Functional Theory. 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 to overcome the slightly positive ΔGform thanks to the energy released by the imploding cavitation bubbles. Cavitation eventually enables formation of these valued phytocomplexes whose practical application is approaching.