中山大学学报（自然科学版）2012，Vol.51Issue(6)：97-102,6.
HIV辅助受体CCR5常见小分子抑制剂抑制效果的综合评价
Inhibition Evaluation of Common Small Molecule Inhibitors of CCR5 for HIV
摘要
Abstract
The study endeavors to find the optimal inhibitor and the best poses of CCR5 for HIV by comparing the inhibition of common small molecule inhibitors systematically. The results will be helpful to design new drugs of inhibitors. The 3D structures of 29 kinds of small molecule inhibitors from 7 classes were built by using Material Studio software The docking results that each inhibitor docks with CCR5 protein were obtained. Several parameters had been used to evaluate the inhibition effects of these molecules , which include absolute free energy, relative free energy, docking attitude percentage and LibDock composite score et al. And finally the study also revealed the optimal site of CCR5 which located in the second cell outer ring and the N-terminal. The inhibitions from strong to weak are sorted as following; Inhibitor 27 (pyrrolidine) , inhibitors ( benzo cycloheptane vinyl) , inhibitor 12 (piperidine) , inhibitor 14 ( spiro diketone piperidine), inhibitor 21 (4-piperazine pyridine-1-the butylamine class), 5 inhibitors (natural small molecule class), inhibitor 17 (tropicamide alkanes). Among which, inhibitor 27 (pyrrolidine) may be the candidate of optimal inhibitor of CCR5 protein.关键词
discovery studio/CCR5/HIV-1/小分子抑制剂Key words
discovery studio/ CCR5 / HIV-1 / small molecule inhibitor分类
生物科学引用本文复制引用
焦诗卉,何淼..HIV辅助受体CCR5常见小分子抑制剂抑制效果的综合评价[J].中山大学学报（自然科学版）,2012,51(6):97-102,6.基金项目
国家自然科学基金重大研究计划培育资助项目(91130009) （91130009）
广东省科技计划项目重大专项资助项目(2003A3080503) （2003A3080503）
