目的: 通过对6－姜烯酚( 6－SH) 与NF－κB 分子间的作用方式，评价6－SH 对NF－κB 信号通路的影
响。方法: 利用蛋白质组学方法及分子对接技术，使用western－blotting 和Discoveray Studio 2．5分子建模和模拟环
境软件，采用模拟蒙特卡罗方法在LigandFit 模块中将6－姜烯酚与NF－κB 分子的活性位点进行柔性对接，观察
配体结合取向、结合构象以及形状匹配等多种表现。结果: 6－SH 能够抑制NF－κB 蛋白的表达; 6－SH 与NF－κB
的Tyr57，Val58，Cys59，Tyr143，Lys145，Lys146 氨基酸残基末端结合，并且与Lys145 之间产生交互作用，最终一致
性分析得分为41．27，配体内部的能量为－3．52。结论: 6－SH 通过与NF－κB 活性位点结合，影响其调控的信号转
导通路。

Objective: To investigate effects between6 － shogaol and NF － κB with docking．
Methods: Docking was carried out against structure of NF－kappa B p 50 homodimer bound to a kappa
B site for possible inhibitory effect of6－SH．A suitable active－site was identified in the target protein via
define active site module within the Discovery Studio 2．5．It works on cavity detection algorithm，where，
a shape comparison filter was combined with Monte Carlo technique to produce various ligand conformations．
This was carried out to calculate the non－bonded interactions between the ligand and catalytic
residues of the target protein．Result: Docking analysis showed that，6 －SH was located deep in the cleft
lined with Tyr57，Val 58 and Cys59，Tyr143，Lys 145 and Lys 146 of the Chain B of p 50 NF－κB．It also
showed the formation of the one pi－cation interaction with Lys145．In terms of scoring profile，6 －SH
was again revealed as efficient ligand to control the activity of NF－κB with DOCK SCORE of 41．27and
ligand internal energy of－3．52．Conclusion: It is proved by docking the effect6－SH on the inhibition of
NF－κB．

R34

 收稿日期: 2016－04－22; 修回日期: 2016－08－08
基金项目: 国家自然科学基金( 81470228)
作者简介: 王婧超( 1982－) ，女，汉族，内蒙古医科大学附属医院重症医学科主治医师，医学博士。