作 者：
高晓晨;申嘉明;王跃龙;程端端;吴佩潼;王硕;张辉;孙佳明
关键词：
黑参;液相色谱-质谱联用;分子对接;寡肽
摘 要：
应用液质联用和分子对接技术筛选黑参中抑制乙酰胆碱酯酶和α-葡萄糖苷酶的活性寡肽类成分.针对黑参醇提物的精制组分,应用超高效液相色谱-线性离子阱-静电场轨道阱高分辨质谱法鉴定精制组分中寡肽类成分,应用分子对接技术进一步对潜在抑制乙酰胆碱酯酶和α-葡萄糖苷酶的活性成分进行筛选.黑参醇提物的C8固相萃取30%甲醇洗脱部位富含寡肽类成分,经质谱分析共鉴定出5个寡肽结构,包括谷氨酸-天冬酰胺、酪氨酸-天冬酰胺、亮氨酸-甲硫氨酸、脯氨酸-甲硫氨酸和苏氨酸-苯丙氨酸.这些化合物分别与乙酰胆碱酯酶和α-葡萄糖苷酶进行分子对接,其中寡肽酪氨酸-天冬酰胺与乙酰胆碱酯酶结合良好,结合能为-28.0 kJ/mol;寡肽酪氨酸-天冬酰胺与α-葡萄糖苷酶结合良好,结合能为-35.1 kJ/mol.将结合能最低的化合物通过可视化分析,发现黑参中寡肽抑制α-葡萄糖苷酶活性主要通过4个氢键与α-葡萄糖苷酶活性中心的His600和Asp203相互作用;抑制乙酰胆碱酯酶活性主要通过5个氢键与乙酰胆碱酯酶活性中心的Ser203、Tyr337、Gly120、Ser125和Tyr124相互作用.黑参中寡肽类成分具有潜在降血糖和抗阿尔茨海默病作用,可为其进一步开发应用提供科学依据.
译 名：
Screening of Active Oligopeptides in Black Ginseng by LC-MS and Molecular Docking Technology
关键词：
black ginseng%high performance liquid chromatography-mass spectrometry%molecular docking technology%oligopeptides
摘 要：
To screen the active oligopeptides which can inhibit acetylcholinesterase and α-glucosidase from the black ginseng by liquid chro-matography-mass spectrometry and molecular docking.The oligopeptide components in the refined components were identified by the Ultra-high performance liquid chromatography-linear ion trap-electrostatic field orbital trap high resolution mass spectrometry,and the ac-tive components potentially inhibiting acetylcholinesterase and α-glucosidase were further screened by molecular docking technology.The 30%methanol elution part of the C8 solid phase extraction of the black ginseng alcohol extract was rich in oligopeptides.Five oligopeptide structures were identified by mass spectrometry,including glutamic acid-asparagine,tyrosine-asparagine,leucine-methionine,proline-meth-ionine and threonine-phenylalanine.These compounds are molecularly docked with acetylcholinesterase and α-glucosidase,respectively.Tyrosine-asparagine has a good binding energy of-28.0 kJ/mol with acetylcholinesterase.Tyrosine-asparagine can bind α-glucosidase well,and the binding energy is-35.1 kJ/mol.Through visual analysis of the compounds with the lowest binding energy,it was found that oligo-peptides in black ginseng inhibited α-glucosidase activity by interacting with His600 and Asp203,the active centers of acetylcholinesterase,mainly through four hydrogen bonds.The inhibition of α-glucosidase activity mainly interacts with Ser203,Tyr337,Gly120,Ser125 and Tyr124,which are active centers of acetylcholinesterase,through five hydrogen bonds.Oligopeptides in black ginseng have potential hypo-glycemic and anti-AD effects,which provides a scientific basis for its further development and application.
