Effective anti-inflammatory phenolic compounds from dandelion:identification and mechanistic insights using UHPLC-ESI-MS/MS,fluorescence quenching and anisotropy,molecular docking and dynamics simulation  

作　　者：Hui Zou Tingting Ben Ping Wu Geoffrey I.N.Waterhouse Yilun Chen 

机构地区：[1]College of Food Science and Engineering,Shandong Agricultural University,Key Laboratory of Food Processing Technology and Quality Control in Shandong Province,Tai’an 271018,China [2]School of Chemical Sciences,University of Auckland,Auckland 1142,New Zealand

出　　处：《Food Science and Human Wellness》2023年第6期2184-2194,共11页食品科学与人类健康（英文）

基　　金：supported by the funding“Innovation Project of Shandong Province Agricultural Application Technology”(2130106);“Key Technology Research and Development Program of Shandong”(2019GNC106004).

摘　　要：This novel study identifi es the effective anti-inflammatory phenolic compounds in dandelion and provides mechanistic insights into their interactions with receptor proteins(toll-like receptor 4,TLR4;co-receptor myeloid differentiation protein-2,MD-2)using UHPLC-ESI-MS/MS,lipopolysaccharide(LPS)-stimulated THP-1 cell line,fluorescence quenching and anisotropy,molecular docking(single ligand and multi-ligand docking)and molecular dynamics simulation.A 50%aqueous methanol extract had a greater anti-inflammatory effect and higher chicoric acid content,compared with the 100%water and 100%methanol extracts.Chicoric acid,chlorogenic acid,methylophiopogonone A,caffeic acid,gallic acid monohydrate and 4’-O-demethylbroussonin A had relatively high binding energies and contents in all extracts.Chicoric acid competed with chlorogenic acid,4’-O-demethylbroussonin A and quercetin for MD-2.Among dandelion’s phenolics,chicoric acid most effectively hindered TLR4-MD-2 complex formation,with a quenching constant of 0.62×10^(6) L/mol for MD-2 or TLR4 at 320 K,and binding energies of-6.87 and-5.97 kcal/mol,respectively,for MD-2 and TLR4.

关 键 词：Dandelion extracts Phenolic compounds binding affinity TLR4-MD-2 antagonist Anti-inflammatory agent 

分 类 号：R284.1[医药卫生—中药学]