In this HOT article Tingjun Hou and colleagues from Soochow University have studied the interactions between macrophage migration inhibitory factor (MIF) with a series of phenolic hydrazones via a series of computational approaches. MIF is implicated in a number of inflammatory diseases such as arthritis, asthma, and more recently has been shown to have a role in the formation of tumors. Phenolic hydrazones have been demonstrated to inhibit MIF, but the binding was not understood until now. Hou et al describe a set of interactions that may be used to further develop the phenolic hydrazone scaffold for MIF inhibition and describe three derivatives that show ‘promising potency’.
Understanding microscopic binding of macrophage migration inhibitory factor with phenolic hydrazones by molecular docking, molecular dynamics simulations and free energy calculations
Lei Xu, Youyong Li, Lin Li, Shunye Zhou and Tingjun Hou
DOI: 10.1039/C2MB25146A
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