Non-covalent interactions between dihydroquercetin and arabinogalactan molecules: Theoretical study

Non-covalent interactions between Dihydroquercetin (or Taxifolin) (DHQ) and Arabinogalactan (AG) were systematically studied by using a set of theoretical techniques. Symmetry-adapted perturbation theory (SAPT0) calculations confirmed that dispersion and electrostatic interactions play the main role in attractive interactions of the DHQ/AG system (either contributes -40%), whereas induction forces contribute into the interaction energy (Eint) only moderately (-15%). Independent gradient model (IGM) analysis explicitly showed existence of non-covalent interactions, including hydrogen bonds (H-bonds) in the DHQ/AG complex. Ab initio molecular dynamics studies indicated stability of DHQ/AG at room temperature. Finally, we established a stabilization of the DHQ/AG complex in solvents. Our investigations unveil the physical aspects of non-covalent interactions exist in the complex studied of two biomolecules.