Octapeptide VVRGCTWW (V8) 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.
|Number of pages
|Gaodeng Xuexiao Huaxue Xuebao/Chemical Journal of Chinese Universities
|Published - Jun 2008
All Science Journal Classification (ASJC) codes
- General Chemistry
- Adsorption mechanism
- Virtual screening