Molecular Effect of PDK1 Inhibitors as Anti-cancer Agents on Protein Structure: Molecular Dynamics Simulation Study

چکیده مقاله

3-Phosphoinositide-dependent protein kinase-1 (PDK1) is a promising target for developing novel anticancer drugs. Molecular dynamics (MD) is a computer simulation method for studying molecules in atomic scale. MD studies could lead to a better understanding of the structural features required for enhanced inhibitory potency, and aid in the design of new more potent inhibitors. In this study, 10 ns MD simulation of protein and protein- ligand docked complex was performed on PDK1 and PDK1 inhibitors as anticancer agents. In order to find out the effect of inhibitors on PDK1, the MD results were compared.

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