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中文摘要：
为清除尿毒症患者血清中分离出的八肽VVRGCTWW（V8）,制备了不同间隔臂长含苯环的吸附剂Phenc.吸附实验结果显示,吸附剂Phe3c具有非常好的吸附能力.采用NMR和分子模拟技术对吸附剂的模型体系的吸附机理进行了研究.结果显示,配体中的苯环可与八肽形成π-π堆积,而且间隔臂的增长可以克服空间位阻效应,有效增加配体与V8的作用几率,进而增强吸附剂与八肽的相互作用.研究结果表明,采用合理的分子模型及分子对接方法,不仅可以合理解释吸附剂的吸附机理,而且可用于吸附剂的虚拟筛选.
英文摘要：
Octapeptide VVRGCTWW （VS） is an oligopeptide separated from the blood serum of uremic patients. To remove it, some adsorbents containing phenyl group with different length spacers were prepared. The result of adsorption experiments shows the adsorbent Phe3c had the highest adsorption capacity to V8. Molecular simulation technology and NMR were used to study the adsorption mechanism. The results demonstrate that the phenyl group in ligands could form π-π stack with Trp residue in octapeptide. Moreover, the strength of the interaction between the octapeptide and adsorbents could increase with the growth of the spacer, because the increasing length of spacer could overcome the space hinder. In a conclusion, under the condition of adoption of reasonable molecular models, the molecular docking could be used to virtually screen the adsorbents for oligopeptide, and to study the adsorption mechanism.
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