Structure-based virtual screening approach to identify novel classes of PTP1B inhibitors.

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Park H, Bhattarai BR, Ham SW, Cho H

Structure-based virtual screening approach to identify novel classes of PTP1B inhibitors.

Eur J Med Chem. 2009 Aug;44(8):3280-4. doi: 10.1016/j.ejmech.2009.02.011. Epub 2009 Feb 20.

PubMed ID

19269068 [ View in PubMed

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Abstract

Discovery of protein tyrosine phosphatase 1B (PTP1B) inhibitors has been actively pursued with the aim to develop therapeutics for the treatment of type 2 diabetes and obesity. We have been able to identify 9 novel PTP1B inhibitors by means of a computer-aided drug design protocol involving virtual screening with docking simulations under consideration of the effects of ligand solvation in the binding free energy function. Because the newly discovered inhibitors are structurally diverse and reveal a significant potency with IC(50) values lower than 50 microM, all of them can be considered for further development by structure-activity relationship studies. Structural features relevant to the interactions of the newly identified inhibitors with the active-site residues of PTP1B are discussed in detail.

DrugBank Data that Cites this Article

Binding Properties

Drug	Target	Property	Measurement	pH	Temperature (°C)
2-(Oxalyl-Amino)-4,5,6,7-Tetrahydro-Thieno[2,3-C]Pyridine-3-Carboxylic Acid	Tyrosine-protein phosphatase non-receptor type 1	IC 50 (nM)	500000	N/A	N/A	Details