The Potential Role of Phyllanthus Emblica Polyphenols in Aging-related Neurodegenerative Diseases Based on Molecular Docking Technique
Objective To investigate the interaction of Phyllanthus emblica polyphenols(PPs)with aging-related neurodegenerative disease genes based on the molecular docking technique.Methods The structural files of acetylcholinesterase(AchE),butyry-lcholinesterase(BchE)and monoamine oxidase(MAO)receptors were retrieved and downloaded from the PDB database,as well as those of 11 PPs from the pubchem database;the file formats were converted using Openbabel;the selected receptors and ligands were docked by Autodock software,and the docking energies,docking sites,and docking modes were further visualized and analyzed by using Pymol.Results Among the 11 PPs,cinnamic acid,gallocatechin,kaempferol,ellagic acid,and quercetin had more prominent binding activities with AchE,BchE,and MAO,which were bound through the formation of hydrogen bonds.Kaempferol docked most prominently with all three receptors,with a docking bond energy of-6.53 kcal·mol-1 with AchE and-5.14 kcal·mol-1 with BchE,and a docking bond energy of-5.48 kcal·mol-1 with MAO.Gallocatechin formed a higher number of hydrogen bonds with each of the three ligands:eight hydrogen bonds with AchE,five with BchE and five with MAO.Conclusion What this study has found suggests that the bioactivity of Phyllanthus emblica polyphenols for the treatment of neurodegenerative diseases may arise from their hydrogen bonding with AchE,BchE and MAO.
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