title: A three-dimensional pharmacophore model for dipeptidyl peptidase IV inhibitors.
abstract: Dipeptidyl peptidase IV (DPP-IV) is a valid drug target for type-2 diabetes and DPP-IV inhibitors have been proven to efficiently improve glucose tolerance. In our study, 3D pharmacophore models were generated using a training set of 22 DPP-IV inhibitors. The best model consisted of important chemical features and mapped well into the active site of DPP-IV. The model gave high correlation coefficients of 0.97 and 0.84 for the training set and the test set, respectively, showing its good predictive ability for biological activity. Furthermore, the pharmacophore model demonstrated the capability to retrieve inhibitors from database with a high enrichment factor of 42.58. All results suggest that the model provides a useful tool for designing novel DPP-IV inhibitors.
authors.affiliation: Division of Biotechnology and Pharmaceutical Research, National Health Research Institutes, 35 Keyan Road, Zhunan Town, Miaoli County 350, Taiwan.
authors.forename: I-Lin
authors.initials: IL
authors.lastname: Lu
authors.forename: Keng-Chang
authors.initials: KC
authors.lastname: Tsai
authors.forename: Yi-Kun
authors.initials: YK
authors.lastname: Chiang
authors.forename: Weir-Torn
authors.initials: WT
authors.lastname: Jiaang
authors.forename: Ssu-Hui
authors.initials: SH
authors.lastname: Wu
authors.forename: Neeraj
authors.initials: N
authors.lastname: Mahindroo
authors.forename: Chia-Hui
authors.initials: CH
authors.lastname: Chien
authors.forename: Shiow-Ju
authors.initials: SJ
authors.lastname: Lee
authors.forename: Xin
authors.initials: X
authors.lastname: Chen
authors.forename: Yu-Sheng
authors.initials: YS
authors.lastname: Chao
authors.forename: Su-Ying
authors.initials: SY
authors.lastname: Wu
mesh_terms: D001665:Binding Sites; D018819:Dipeptidyl Peptidase 4 / Q000737:chemistry / Q000378:metabolism; D054873:Dipeptidyl-Peptidase IV Inhibitors / Q000737:chemistry* / Q000494:pharmacology*; D006801:Humans; D020128:Inhibitory Concentration 50; D008958:Models, Molecular; D015394:Molecular Structure
chemical_list: D054873:Dipeptidyl-Peptidase IV Inhibitors; D018819:Dipeptidyl Peptidase 4