Identification of Potential Phosphodiesterase4 Inhibitors by Docking and Dynamic Structure Based Pharmacophore Modeling

The inhibition of phosphodiesterase4 (PDE4) enzyme as an alternative approach is shown to have potential in the current treatment of inflammatory disease such as of Chronic obstructive pulmonary disease. A Pyridazinone analog with high inhibitory activity of PDE4 selected as stating point of study. Molecular docking was employed to explore the binding mode between Pyridazinone derivatives and PDE4 receptor active sites. Best fitness score docking conformation were submitted to molecular dynamics simulation software. structures chosen from molecular dynamics simulations were used for screening compounds via structure-based virtual screening to generate in-silico potential PDE4 inhibitors.

کلیدواژه ها:

Phosphodiesterase4 ، molecular dynamics simulation ، docking ، virtual screening