Replica Exchange Monte Carlo Simulation of Human Serum Albumin-Catechin Complexes
文献类型：期刊论文
| 作者 | Li, Yunqi1; An, Lijia2; Huang, Qingrong3 |
| 刊名 | JOURNAL OF PHYSICAL CHEMISTRY B
 |
| 出版日期 | 2014-09-04 |
| 卷号 | 118期号:35页码:10362-10372 |
| ISSN号 | 1520-6106 |
| DOI | 10.1021/jp5048503 |
| 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. |
| 语种 | 英语 |
| WOS记录号 | WOS:000341337500005 |
| 出版者 | AMER CHEMICAL SOC |
| 源URL | [http://ir.iccas.ac.cn/handle/121111/50245]  |
| 专题 | 中国科学院化学研究所 |
| 通讯作者 | Huang, Qingrong |
| 作者单位 | 1.CIAC, Lab Adv Power Sources, Changchun 130022, Peoples R China 2.CIAC, State Key Lab Polymer Phys & Chem, Changchun 130022, Peoples R China 3.Rutgers State Univ, Dept Food Sci, New Brunswick, NJ 08901 USA |
| 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(35):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(35),10362-10372. |
| MLA | Li, Yunqi,et al."Replica Exchange Monte Carlo Simulation of Human Serum Albumin-Catechin Complexes".JOURNAL OF PHYSICAL CHEMISTRY B 118.35(2014):10362-10372. |
入库方式： OAI收割
来源：化学研究所
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