Complexation Process Between Amylose and Lysophospholipids Using Molecular Docking and Molecular Dynamics Simulation

ABSTRACT Lysophospholipids (LPLs), as a small proportion of lipids, always interact with amylose in starchy plants and significantly influence the structure of starch. This study investigated the complexing process between amylose and two LPLs (LPC16:0 and LPC18:2). Results showed that the LPLs molecules bound to the central hydrophobic cavity of amylose, and the amylose‐LPL complex (ALC) formed a typical V‐type structure. The amylose‐LPC18:2 complex showed a lower RMSD (21.2 Å) but higher RG (15.4 Å) and SASA (2922.7 Å 2 ) than the amylose‐LPC16:0 complex (25.4 Å of RMSD, 13.2 Å of RG and 2897.8 Å 2 of SASA), indicating a higher effectiveness of LPC16:0 in the flexibility of amylose residues. ALC had a higher potential energy (10.3–15.5 kcal/mol) than single amylose (8.0 kcal/mol). Furthermore, the total 4 C 1 conformation accounted for 97.5–98.8% of the conformation in ALC, which was lower than amylose (99.3%). The amylose‐LPC16:0 complex showed higher intermolecular bonds (399.3 vs. 243.6), O 2 –O 3 hydrogen bonds (746.9 vs. 679.5) and O 2 /O 3 –O 6 hydrogen bonds (256.0 vs. 199.0) than the amylose‐LPC18:2 complex. The intermolecular and intramolecular forces between amylose and LPLs molecules were primarily due to hydrophobicity and hydrogen bonds. These results provided an overview of the possible complexation process between native amylose and individual LPLs molecules in starchy plants.