基于分子对接技术探究余甘子多酚与衰老相关神经退行性疾病基因的潜在作用  

The Potential Role of Phyllanthus Emblica Polyphenols in Aging-related Neurodegenerative Diseases Based on Molecular Docking Technique

作　　者：韩静 李吉英 潘瑶 HAN Jing;LI Ji-ying;PAN Yao(Center for Disease Control and Prevention,Honggutan District,Nanchang City,Nanchang 330038,China;School of Public Health,Nanchang University,Nanchang 330006,China;Faculty of Nutrition and Food Hygiene,Nanchang University,Nanchang 330006,China;Jiangxi Provincial Key Laboratory of Disease Prevention and Public Health,Nanchang 330008,China)

机构地区：[1]南昌市红谷滩区疾控中心,南昌330038 [2]南昌大学公共卫生学院 [3]南昌大学营养与食品卫生学教研室 [4]疾病预防与公共卫生江西省重点实验室,南昌330008

出　　处：《南昌大学学报（医学版）》2024年第5期29-43,共15页Journal of Nanchang University：Medical Sciences

基　　金：江西省自然科学基金青年基金项目(20224BAB216089);江西省自然科学基金面上项目(20242BAB25534);江西省卫健委科技项目(SKJP220219080)。

摘　　要：目的利用分子对接技术探究余甘子多酚与衰老相关神经退行性疾病基因的相互作用。方法从PDB数据库获取乙酰胆碱酯酶(AchE)、丁酰胆碱酯酶(BchE)和单胺氧化酶(MAO)受体结构文件,以及从pubchem数据库获取余甘子中11种多酚物质的结构文件,并使用Openbabel进行文件格式的转换,通过Autodock软件将所选受体与配体进行对接,用Pymol将其对接能、对接位点和对接方式进行可视化分析。结果11种余甘子多酚中,肉桂酸、没食子儿茶素、山奈酚、鞣花酸和槲皮素与AchE,BchE和MAO均具有较为突出的结合活性,并通过形成氢键的方式结合。山奈酚与3个蛋白受体的结合最为紧密,其与AchE的对接键能是-6.53 kcal·mol^(-1),与BchE的对接键能是-5.14 kcal·mol^(-1),与MAO的对接键能是-5.48 kcal·mol^(-1);没食子儿茶素与3个蛋白受体形成的氢键数都较多,其与AChE形成8个氢键,与BChE形成5个氢键,与MAO形成5个氢键。结论余甘子多酚治疗神经退行性疾病的生物活性可能来自于其与AchE,BchE和MAO的氢键结合。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),butyrylcholinesterase(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.

关 键 词：余甘子 多酚 分子对接 神经退行性疾病 

分 类 号：R285[医药卫生—中药学]