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.