A three-dimensional pharmacophore model for dipeptidyl peptidase IV inhibitors.

Article Details

Citation

Copy to clipboard

Lu IL, Tsai KC, Chiang YK, Jiaang WT, Wu SH, Mahindroo N, Chien CH, Lee SJ, Chen X, Chao YS, Wu SY

A three-dimensional pharmacophore model for dipeptidyl peptidase IV inhibitors.

Eur J Med Chem. 2008 Aug;43(8):1603-11. doi: 10.1016/j.ejmech.2007.11.014. Epub 2007 Nov 29.

PubMed ID

18207285 [ View in PubMed

]

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.

DrugBank Data that Cites this Article

Binding Properties

Drug	Target	Property	Measurement	pH	Temperature (°C)
Sitagliptin	Dipeptidyl peptidase 4	IC 50 (nM)	18	N/A	N/A	Details