Replica Exchange Monte Carlo Simulation of Human Serum Albumin−Catechin Complexes

	Replica Exchange Monte Carlo Simulation of Human Serum Albumin−Catechin Complexes
	Li, Yunqi ; An, Lijia ; Huang, Qingrong
刊名	JOURNAL OF PHYSICAL CHEMISTRY B
	2014
卷号	118 页码:10362-10372
关键词	POLYPHENOL-PROTEIN INTERACTIONS TEA POLYPHENOL GREEN TEA (-)-EPIGALLOCATECHIN GALLATE MULTITECHNIQUE APPROACH TANNIN INTERACTIONS IONIZABLE GROUPS PK VALUES BINDING ANTIOXIDANT
通讯作者	Huang,QR
英文摘要	Replica exchange Monte Carlo simulation equipped with an orientation-enhanced hydrophobic interaction was utilized to study the impacts of molar ratio and ionic strength on the complex formation of human serum albumin (HSA) and catechin. Only a small amount of catechins was found to act as bridges in the formation of HSA catechin complexes. Selective binding behavior was observed at low catechin to HSA molar ratio (R). Increase of catechin amount can suppress HSA self-aggregation and diminish the selectivity of protein binding sites. Strong saturation binding with short-range interactions was found to level off at around 4.6 catechins per HSA on average, while this number slowly increased with R when long-range interactions were taken into account. Meanwhile, among the three rings of catechin, the 3,4-dihydroxyphenyl (B-ring) shows the strongest preference to bind HSA. Neither the aggregation nor the binding sites of the HSA catechin complex was sensitive to ionic strength, suggesting that the electrostatic interaction is not a dominant force in such complexes. These results provide a further molecular level understanding of protein-polyphenol binding, and the strategy employed in this work shows a way to bridge phase behaviors at macroscale and the distribution of binding sites at residue level.
收录类别	SCI
语种	英语
公开日期	2015-10-27
内容类型	期刊论文
源URL	[http://ir.ciac.jl.cn/handle/322003/57355]
专题	长春应用化学研究所_长春应用化学研究所知识产出_期刊论文
推荐引用方式 GB/T 7714	Li, Yunqi,An, Lijia,Huang, Qingrong. Replica Exchange Monte Carlo Simulation of Human Serum Albumin−Catechin Complexes[J]. JOURNAL OF PHYSICAL CHEMISTRY B,2014,118:10362-10372.
APA	Li, Yunqi,An, Lijia,&Huang, Qingrong.(2014).Replica Exchange Monte Carlo Simulation of Human Serum Albumin−Catechin Complexes.JOURNAL OF PHYSICAL CHEMISTRY B,118,10362-10372.
MLA	Li, Yunqi,et al."Replica Exchange Monte Carlo Simulation of Human Serum Albumin−Catechin Complexes".JOURNAL OF PHYSICAL CHEMISTRY B 118(2014):10362-10372.