Molecular Docking and Molecular Dynamics Simulations of the Kinase Domain Inhibitor for an Epidermal Growth Factor Receptor

Abstract

Recent cancer therapies usually involve structure-based drug design process to accomplish early discovery phase. 1-3In order to achieve the goal, discovery scientists have been introduced a series of computational tools such as ligand filtering, QSAR, molecular docking, structural database, visualizing, and molecular dynamics (MD) simulations. 4,5These modeling tools also used in the field of in silico ADMET prediction 6 including ligand-cytochrome P-450 (CYP450) interaction 7 and potential toxicity. In the structure-based or target-based drug discovery scheme, characterizing a ligand-protein interaction is the most important process affecting success rate to find lead compounds. There are numerous drug screening cases aided by structure-based approaches for various classes of diseases.8,9The presence of structural information on the complex between ligand and target protein enhanced both drug design and hit finding capability in the drug development projects.Protein kinase is a family of enzyme that phosphorylate other proteins by adding phosphate moiety to the protein.

Prevalence and In-silico Analysis of Cardiac Enzyme and Serum Lipid Enzyme in Acute Coronary Syndrome patients

“…3D structure of ligand and protein was optimized using discovery studio 3.5 and saved it. Docking was done using auto dock-vina 1.5.6 (Choi et al, 2013).…”