Homology Modeling, Molecular Dynamics, Protein-Protein and Protein-Ligand Docking Studies of Inward Rectifier Human Potassium Channel
نویسندگان
چکیده
Inwardly rectifying potassium channels are potassium selective ion channels. In this study, the structure of inwardrectifying K + channel was analyzed following the homology modeling utilizing the crystal structure of 1ORQ (voltage dependent K + channel protein) as template from Aeropyrum pernix through MODELLER 9v1. Refined model of protein structure was obtained after energy minimization and molecular dynamics in a solvated water layer. The model was further assessed by PROCHECK, ERRAT programs and the results indicated that the proposed model is reliable for active site and docking analysis. The docking studies was carried out with inhibitors such as 3,4-diamino pyridine, 4-amino pyridine and amiloride to analyse the accurate conformation and orientation of protein with the inhibitors and through in silico analysis it was found that Amiloride is the best inhibitor for Potassium channel.
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