Insights into formation and stability mechanism of V7-type short amylose-resveratrol complex using molecular dynamics simulation and molecular docking

Abstract

Pre-formed V-type amylose as a kind of wall material has been reported to carry polyphenols, while the interaction mechanism between V-type amylose and polyphenol is still elusive. In this work, the formation and stability mechanism of a V₇-type short amylose-resveratrol complex was investigated via isothermal titration calorimetry, molecular dynamics, and molecular docking. The results presented that two stoichiometric ratios of resveratrol to short amylose were calculated to 0.120 and 0.800, and the corresponding main driving force was hydrogen bonding and hydrophobic interaction, respectively. The folding and unfolding conformation of V₇-type short amylose chains appeared alternately during the simulation. Resveratrol tended to be bound in the short amylose helix between 40 ns and 80 ns to form a more stable complex. Hydrogen bonds between resveratrol molecule and O₆ at the 22nd glucose molecule/O₂ at the 24th glucose molecules and hydrophobic interaction between resveratrol molecule and glucose molecules (19th, 20th, 21st and 23rd) could be found.

Keywords: Formation and stability mechanism; Pre-formed V(7)-type short amylose; Resveratrol.