Identification and characterization of novel classes of macrophage migration inhibitory factor (MIF) inhibitors with distinct mechanisms of action
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A Quantum Mechanics/Molecular Mechanics (QM/MM) computational investigation of the catalytic mechanism of the human glutathione transferase A3-3 (hGSTA3-3) has been carried out. The results demonstrate that the isomerization reaction is concerted, but high ...
The imidazolium functionalized bipyridine compounds, {4,4'-bis-[7-(2,3-dimethylimidazolium)heptyl]-2,2'-bipyridine}(2+) (BIHB) and {4,4'-bis[(1,2-dimethylimidazolium)methyl]-2,2'-bipyridine}(2+) (BIMB), were prepared and used as Rh nanoparticle ...
Macrophage migration inhibitory factor (MIF) is a major mediator in innate immunity and inflammation and a potential therapeutic target in multiple inflammatory, infectious and autoimmune diseases including cancer. Current therapeutic strategies for target ...
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Control of the N-glycosylase reaction by the DNA repair enzyme, MutY, entails the organization of solvent molecules. Classical molecular dynamics and QM/MM simulations were used to investigate the solvent and environment effects contributing to catalysis. ...
In the presence of a catalytic amount of chiral BINOL-derived phosphoric acid (TRIP), reaction of an α-isocyanoacetate 1, an aldehyde 2, an aniline 3 followed by addition of a toluene solution of α,β-unsaturated acyl chloride 5 afforded oxa-bridged tricycl ...
