Abstract
The research on the knock-out studies in mice manifests that the insulin resistance in those mice lacking for PTP1B protein would evidently increases and possesses the certain resistivity against obesity. Consequently, PTP1B is considered as the target for medicine designed to treat for Type II diabetes. With the progress in computational science, it is gradually becoming a trend to utilize the virtual screening method to accelerate the R&D in medication and effectively shorten the time and expense of R & D. In fact, there are not a few successful examples applied in foreign pharmacists. This experiment is in regard to adopting direct and indirect drug methods to screen the available inhibitor for PTP1B. First, it’s to find out the reasonable parameter computed through “DOCK” software of direct drug method towards the PTP1B receptor, the model based on the aforementioned parameter, which correlation can reach 0.79 in the activity ranks of inhibitor, then to proceed the virtual screening in “Maybridge” chemistry database. On the other hand, to establish the pharmacoophore which the so-called “Catalyst” indirect drug method software applied in screening PTP1B inhibitor, then reaching 0.976 correlation and 0.868 rms following this step, to make the activity predict on the compound screened by the DOCK software. In addition to this, assorting with two scoring function in terms of XScore and PScore, and the screening method of hydrogen bond, at last select 165 most potential lead compounds of PTP1B.