Proton dissociation energies of zinc-coordinated hydroxamic acids and their relative affinities for zinc: insight into design inhibitors of zinc-containing proteinases

Article Abstract:

The hydroxamic acids known as iron chelators is used as a key functional group of potential therapeutics targeting at zinc proteinases such as matrix metalloproteinases involved in cancers and at other drug targets associated with cardiovascular diseases. The use of N-methylacetohydroxamic acid is a functional group in rational design of inhibitors for zinc proteinases and may interact with other zinc proteins due to its high affinity for zinc.

Proteases, Dissociation, Dissociation reactions, Hydroxy acids

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Zinc's affect on proton transfer between imidazole and acetate predicted by ab initio calculations

Article Abstract:

The proton dissociation energies of common zinc coordinates is reported in the presence and absence of the zinc divalent cation that were obtained from large basis set density functional theory calculations, which suggest a possibility of imidazolate as a zinc coordinate in proteins. The result of the survey of Protein Data Bank and the ab initio calculations using the B3LYP/6-311 +G(d,p) and MP2 /6-311 +G(d,p) methods is reported.

Chemical reactions

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Ab initio calculations of proton dissociation energies of zinc ligands: hypothesis of imidazolate as zinc ligand in proteins

Article Abstract:

The authors present calculation results that reveal the reduction of the proton dissociation energies of H (sub)2, MeOH, MeSH, imidazole and N-methylacetamide when they coordinate to Zn (super)2+. The possibility of imidazolate's acting as a zinc ligand in proteins has been discussed.

United States, Proteins, Zinc, Zinc (Metal), Chemistry, Physical and theoretical, Physical chemistry, Protons, Ligands, Ligands (Chemistry)

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