HE Fang, WANG Mei-gui, RUAN Ping-ping. Computer-Aided Drug Design Method for Building SGLT-2 Inhibitor Pharmacophore Model[J]. Chinese journal of experimental traditional medical formulae, 2016, 22(20): 67-71.
DOI:
HE Fang, WANG Mei-gui, RUAN Ping-ping. Computer-Aided Drug Design Method for Building SGLT-2 Inhibitor Pharmacophore Model[J]. Chinese journal of experimental traditional medical formulae, 2016, 22(20): 67-71. DOI: 10.13422/j.cnki.syfjx.2016200067.
Computer-Aided Drug Design Method for Building SGLT-2 Inhibitor Pharmacophore Model
Objective: To provide guidance for designing sodium/glucose co-transporters-2(SGLT-2)inhibitors. Method: We collected lots of active micro-molecules of sodium/glucose co-transporters-2 (SGLT-2) inhibitors from relevant literatures
and screened out 24 micro-molecules to build a training set
and obtained 3D-pharmacophore of SGLT-2 inhibitors by using HypoGen method with Discover Studio 3.0. Result: The best pharmacophore that we generated contained one hydrogen-bonding donor
one hydrogen-bonding acceptor
one hydrophobic grouping and five hydrophobic groups. The model was verified by Fischer' s randomization and decoy set for its eligibility. Conclusion: SGLT-2 protein played an important role in maintaining blood sugar balance. In recent years
more and more researchers have paid much attention to the protein as a target for treating diabetes. This method was used to successfully build the pharmacophore of SGLT-2 inhibitors