theopenclosemechanismofm2channelproteinininfluenzaavirusacomputationalstudyonthehydrogenbondsandcationinteractionsamonghis37andtrp41
文献类型：期刊论文
| 作者 | JiaGao Cheng2; WeiLiang Zhu1 ; YanLi Wang2; XiuHua Yan1; Zhong Li2; Yun Tang2; HuaLiang Jiang2
|
| 刊名 | scienceinchinaseriesbchemistry
 |
| 出版日期 | 2008 |
| 卷号 | 51期号:8页码:768 |
| 关键词 | cation-π interaction hydrogen bond noncovalent interaction ab initio calculation M2 protein |
| ISSN号 | 1006-9291 |
| 英文摘要 | The M2 protein from influenza A virus is a tetrameric ion channel. It was reported that the permeation of the ion channel is correlated with the hydrogen bond network among His37 residues and the cation-π interactions between His37 and Trp41. In the present study, the hydrogen bonding network of 4-methyl-imidazoles was built to mimic the hydrogen bonds between His37 residues, and the cation-π interactions between 4-methyl-imidazolium and indole systems were selected to represent the interactions between His37 and Trp41. Then, quantum chemistry calculations at the MP2/6-311G** level were carried out to explore the properties of the hydrogen bonds and the cation-π interactions. The calculation results indicate that the binding strength of the N-H…N hydrogen bond between imidazole rings is up to -6.22 kcal·mol~(-1), and the binding strength of the strongest cation-π interaction is up to -18.8 kcal·mol~(-1) (T-shaped interaction) or -12.3 kcal·mol~(-1) (parallel stacking interaction). Thus, the calculated binding energies indicate that it is possible to control the permeation of the M2 ion channel through the hydrogen bond network and the cation-π interactions by altering the pH values. |
| 语种 | 英语 |
| 源URL | [http://119.78.100.183/handle/2S10ELR8/287342]  |
| 专题 | 中国科学院上海药物研究所 |
| 作者单位 | 1.中国科学院上海药物研究所 2.华东理工大学 |
| 推荐引用方式 GB/T 7714 | JiaGao Cheng,WeiLiang Zhu,YanLi Wang,et al. theopenclosemechanismofm2channelproteinininfluenzaavirusacomputationalstudyonthehydrogenbondsandcationinteractionsamonghis37andtrp41[J]. scienceinchinaseriesbchemistry,2008,51(8):768. |
| APA | JiaGao Cheng.,WeiLiang Zhu.,YanLi Wang.,XiuHua Yan.,Zhong Li.,...&HuaLiang Jiang.(2008).theopenclosemechanismofm2channelproteinininfluenzaavirusacomputationalstudyonthehydrogenbondsandcationinteractionsamonghis37andtrp41.scienceinchinaseriesbchemistry,51(8),768. |
| MLA | JiaGao Cheng,et al."theopenclosemechanismofm2channelproteinininfluenzaavirusacomputationalstudyonthehydrogenbondsandcationinteractionsamonghis37andtrp41".scienceinchinaseriesbchemistry 51.8(2008):768. |
入库方式： OAI收割
来源：上海药物研究所
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