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Molecular simulations were used to design large scale loop motions in the enzyme cyclophilin A and NMR and biophysical methods were employed to validate the models.

Molecular simulations led to the discovery of a new class of small molecules that inhibit the cyclophilin family of proteins.

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Many proteins recognise other proteins via mechanisms that involve the folding of intrinsically disordered regions upon complex formation. Here we investigate how the selectivity of a drug-like small molecule arises...

Two series of 3,6,7-trisubstituted-2-(1H-imidazol-2-ylsulfanyl)-quinoxalines 2a-l and 2-(quinoxalin-2-yl)-isothioureas 3a-l were prepared. All the test compounds 2a-l and 3a-l were screened in vitro, in a RIN5F cell-based assay for glucose-dependent insulinotropic activity. A significant concentration and glucose-dependent insulin secretion effect was seen with compounds 2a-l and the insulinotropic activity of compound 2l was found to be identical to that of the standard compound (6,7-dichloro-2-trifluromethyl-3-(5-methyl-1,3,4-thiadiazo-2-ylsulfanyl)-quinoxaline (1)).