摘要
应用计算机模拟的方法研究了内毒素吸附剂的吸附机理.模拟结果显示,以二甲胺为配体的吸附剂,当β位存在羟基时,此羟基可与内毒素分子间形成氢键,并形成一个八元环的稳定结构.此时吸附剂与内毒素之间存在静电、氢键、疏水相互作用和八元环的协同作用.同时模拟了羟基位于配体不同位置的吸附剂与内毒素的相互作用.结果表明,静电作用为主要的相互作用力,羟基的位置对吸附剂的吸附能力影响显著.
It had been reported that a novel molecular recognition, in which there was a hydroxyl group at β site, had excellent adsorption capacity of endotoxin. In this work, the computer simulation method was used to investigate the interaction mechanism between the adsorbents and the endotoxin. The computer simulation showed that the hydroxyl group at β site of adsorbent with dimethylamine ligand could form H bond with endotoxin, as a result an eight-membered ring was formed. The electrostatic interaction, hydrogen bond and cooperative effect of the eight-membered ring were formed simultaneously. The interaction between a series of adsorbents model with hydroxyl group at different sites and endotoxin were investigated by computer simulation, too. The result indicated that electrostatic interaction was the main interaction force, and the site of hydroxyl group could affect the adsorption capacity of adsorbents obviously.
出处
《高等学校化学学报》
SCIE
EI
CAS
CSCD
北大核心
2006年第6期1066-1069,共4页
Chemical Journal of Chinese Universities
基金
国家'九七三'计划项目(批准号:G1999064707)
国家自然科学基金(批准号:50373021)
博士学科点基金(批准号:20030055038)
南开大学科技创新基金资助
关键词
内毒素
计算机模拟
吸附机理
Endotoxin
Computer simulation
Adsorption mechanism
作者简介
联系人：袁直（1961年出生），女，博士，教授，博士生导师，主要从事生物医用高分子材料的研究．E—mail：zhiy@nankai．edu．cn
