文献类型：期刊文献

英文题名：Screening and unveiling antibacterial mechanism of dandelion phenolic extracts against Staphylococcus aureus by inhibiting intracellular Na⁺-K⁺ ATPase based on molecular docking and molecular dynamics simulation

作者：Xu, Xuefeng[1] Wang, Xiang[2] Xie, Pujun[2,3]

第一作者：Xu, Xuefeng

通信作者：Xie, PJ[1]

机构：[1]Hainan Vocat Univ Sci & Technol, Sch Chem & Mat Engn, Haikou, Hainan, Peoples R China;[2]Chinese Acad Forestry, Inst Chem Ind Forest Prod,Natl Forestry & Grasslan, Natl Engn Lab Biomass Chem Utilizat, Key & Open Lab Forest Chem Engn,Key Lab Biomass En, Nanjing, Peoples R China;[3]CAF, Inst Chem Ind Forest Prod, 16 Suojin wucun, Nanjing 210042, Jiangsu, Peoples R China

年份：2023

外文期刊名：JOURNAL OF BIOMOLECULAR STRUCTURE & DYNAMICS

收录：;WOS:【SCI-EXPANDED(收录号:WOS:001136465000001)】；

基金：No Statement Available

语种：英文

外文关键词：Dandelion flower; phenolic compounds; anti-bacterial agent; membrane leakage; CLSM and SEM; molecular simulation

摘要：Staphylococcus aureus is one of the most frequently food-contaminated incidence of healthcare-associated Gram-positive bacteria. The antibacterial function and mechanism of phenolic compounds from dandelion are still unclear. Herein, this work aims to screen one of dandelion phenolic extracts with the strongest antibacterial function from its organ such as flower, stem, leaf and root, and to reveal its antibacterial mechanism. The results indicated dandelion flower phenolic extract (DFPE) containing the highest content of caffeic acid, followed by luteolin and luteolin-7-O-glucoside. They, especially caffeic acid and luteolin-7-O-glucoside, played a key role in making the bacterial cellular-membrane ruptured against the bacteria. The leakage of the intracellular substances (adenosine triphosphate and Na+-K+ ATPase) was further confirmed. Conventional hydrogen bond, pi-anion, pi-alkyl were involved in the interaction between caffeic acid or luteolin-7-O-glucoside and Na+-K+ ATPase. Additionally, the dynamic equilibrium of the liganded ATPase complex were achieved after 105 ns, and the lower values from the radius of gyration and solvent accessible surface area in the complex demonstrated the highly tight and compact structure of the liganded protein. The highest free binding energy (Delta G(bind) = -47.80 kJ/mol) between Na+-K+ ATPase and luteolin-7-O-glycloside was observed. Overall, DFPE can be used as an effective anti-bacterial agent due to the contribution of its bioactive ingredients such as caffeic acid and luteolin-7-O-glucoside for membrane-breaking.