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- W1551134671 abstract "Superoxide dismutase enzymes (SOD) catalyze the disproportionation of superoxide toform molecular oxygen and hydrogen peroxide in a cyclic mechanism. SODs preventthe formation of hydroxyl radicals, preventing apoptosis. Up-regulation of this enzymeimplicates it in the survival of cancer cells and pathogenic bacteria, leading to a call forSOD inhibitors as potential drugs. 19F NMR based assays were used to study inhibitionof CuZnSOD by flavonol compounds. Flavonols are more effective inhibitors at high pH.We hypothesize that inhibition at high pH occurs through a two-step reaction, where thefirst step is an equilibrium reaction affected by the deprotonation of the inhibitor and thesecond step is slower and affected by the deprotonation of the enzyme. The pHdependence of the second inhibition step is consistent with enzyme deprotonation ofactive site Lys 122 at pH=10.1 and is not necessary for the first step. It was alsoobserved that aggregation of flavonol inhibitors may be occurring and therefore flavonolbinding is stronger than experimentally measured.To understand the factors that affect binding of flavonols to CuZnSOD, AutoDock4.0 calculations were carried out and compared to experimental binding constants at pH8. Experimental binding data show that flavonol diketone tautomerization is notnecessary for binding and that inhibitors bind more effectively above their pKa1 values.Bis-deprotonated, enol and S-diketone tautomers were predicted to bind CuZnSODpreferentially in docking results. Computational results indicate that lysine and arginineresidues contribute significantly to binding by hydrogen bonding with flavonol 3,7, and 4'-oxygens. Despite a strong overall correlation between docking scores for thedeprotonated species and experimental results, apigenin was predicted to have a higherbinding affinity than is experimentally observed. The underlying cause of thisdiscrepancy is a matter of further investigation." @default.
- W1551134671 created "2016-06-24" @default.
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- W1551134671 date "2010-01-01" @default.
- W1551134671 modified "2023-09-26" @default.
- W1551134671 title "Superoxide dismutase inhibitor screening and characterization using 19F NMR" @default.
- W1551134671 hasPublicationYear "2010" @default.
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