Homology modelling and molecular docking studies of nitric oxide synthase (inducible) of Gallus gallus

Background: Nitric oxide synthase inducible (iNOS) inhibits the proliferation of T-lympho-cytes and its role has been associated in disease such as cancer. Various studies have alsofound out the expression and the activity of iNOS in cancer. Thus requiring attention fornovel inhibitors against this enzyme.Methods: In the present study, the three-dimensional structure of iNOS of Gallus gallus wasgenerated by homology modelling using Modeller 9v8. The generated model was accessedfor geometrical errors and energy stability check. Further, a molecular docking analysiswas carried out against quercetin and its analogues and the docked analogues wereaccessed for ADMEetoxicity parameters.Results: The three-dimensional structure of iNOS of G. gallus was generated and theassessment analysis revealed the generated model is reliable. The molecular docking andADMEetoxicity analysis revealed three analogues have favourable interaction energy withenhanced pharmacological parameters than quercetin at the binding cavity of iNOSenzyme.Conclusion: The analogues of quercetin could be a lead molecule and supports for experi-mental testing as iNOS inhibitors in fighting against cancer.Copyright a 2013, JPR Solutions; Published by Reed Elsevier India Pvt. Ltd. All rightsreserved.