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Insights into formation and stability mechanism of V7-type short amylose-resveratrol complex using molecular dynamics
Xiaojing Li1, Caihong Li1, Jiawen Feng1
1Co-Innovation Center for the Sustainable Forestry in Southern China, Nanjing Forestry University, Nanjing, Jiangsu 210037, China; Co-Innovation Center of Efficient Processing and Utilization of Forest Resources, Nanjing Forestry University, Nanjing, Jiangsu 210037, China; Department of Food Science and Engineering, College of Light Industry and Food Engineering, Nanjing Forestry University, Nanjing, Jiangsu 210037, China.
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.
