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A型流感病毒的M2蛋白为一四聚的离子通道.实验结果显示,通道的通透性可能与His37间的氢键网络,以及His37-Trp41间的阳离子-π作用网络有关.以4-甲基咪唑间的氢键网络模拟通道His37间的氢键作用,以质子化4-甲基咪唑和吲哚芳环体系来模拟His37和Trp41间的阳离子-π作用,用量子化学MP2/6-311G**方法开展计算研究.结果显示,氢键网络中咪唑环间的每个N—H…N氢键作用强度可达-6.2kcal.mol-1;阳离子-π作用网络中的每对阳离子-π作用最高可达-18.8kcal.mol-1(T-型作用构象)或-12.3kcal.mol-1(平行堆积型).因此,我们计算得到的作用能表明,通过pH调控氢键作用和阳离子-π作用网络进而调控M2通道的通透性是可能的.
The M2 protein of influenza A virus is a tetrameric ion channel.The experimental results show that the permeability of the channel may be related to the hydrogen bond network between His37 and the cation-π interaction network between His37-Trp41 and the 4- The hydrogen bonding network between the two imidazole groups simulates the hydrogen bond between His37 and Trp41, and the protonated 4-methylimidazole and indole aromatic ring system are used to simulate the cation-π interaction between His37 and Trp41. The quantum chemistry MP2 / 6-311G ** method. The results show that the intensity of each N-H ... N hydrogen bond between the imidazole rings in the hydrogen-bonding network can reach -6.2 kcal.mol-1; for each pair of cations in the cation- π up to -18.8 kcal.mol-1 (T-type conformation) or -12.3 kcal.mol-1 (parallel packing type). Therefore, we calculated the effect can show that, through the pH control of hydrogen bonding and It is possible that the cation-π interaction network can regulate the permeability of M2 channel.