Structural basis for the interaction of 6-(methylsulfinyl) hexyl isothiocyanate with inducible nitric oxide synthase

Structural analysis of the inducible nitric oxide synthase (iNOS) model and a docking simulation between 6(methylsulfinyl)hexyl isothiocyanate (6MITC) and the iNOS model were performed with a software package the Molecular Operating Environment (MOE). A human iNOS (PDB code: 3E7G) was selected for the 3-D structure modeling of the iNOS model. The Site Finder module of the MOE identified 18 possible ligand-binding sites in the modeled iNOS. The docking simulation revealed that 6MITC possibly inhibits functions of iNOS interferring with Gln263, Pro350 and Glu377. To the best of our knowledge, this is the first report of an iNOS model with 6MITC, and our data verify that the 6MITC-iNOS model can be utilized for application to target iNOS for the development of anticancer drugs.