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Mono-and dinuclear zinc complexes bearing identical bis(thiosemicarbazone) ligand that exhibit alkaline phosphatase-like catalytic reactivity

Authors
Jeon, HyeriVazquez-Lima, HugoJeong, HaewonCho, Kyung-BinHong, Seungwoo
Issue Date
Feb-2022
Publisher
SPRINGER
Keywords
Computational chemistry; Density functional theory; Enzyme kinetics; Model compound; Hydrolysis
Citation
JOURNAL OF BIOLOGICAL INORGANIC CHEMISTRY, v.27, no.1, pp 37 - 47
Pages
11
Journal Title
JOURNAL OF BIOLOGICAL INORGANIC CHEMISTRY
Volume
27
Number
1
Start Page
37
End Page
47
URI
https://scholarworks.sookmyung.ac.kr/handle/2020.sw.sookmyung/145932
DOI
10.1007/s00775-021-01909-0
ISSN
0949-8257
1432-1327
Abstract
Mono-and dinuclear zinc(II) complexes bearing bis(thiosemicarbazone) (bTSC) ligand were employed in the cleavage of phosphoester bonds. Comparative kinetic studies combined with theory suggested that the P-O bond cleavage is much accelerated by dinuclear zinc(II) complex in the presence of base. Based on the DFT-optimized structures of the proposed intermediates, it is plausible that (1) the removal of sulfur atoms of bTSC ligand from the zinc center provides two vacant sites for the binding of water (or hydroxide ion) and phosphoester and (2) the H-bonding between water (or hydroxide ion) and phosphoester, through several water molecules, may also assist the P-O bond cleavage and facilitate the nucleophilic attack. The kinetic and catalytic studies on the hydrolysis of phosphoester by dinuclear zinc complex showed a much-enhanced reactivity under basic reaction conditions, reaching over 95% conversion yield within 4 h. The currently presented compounds are arguably one of the faster synthetic Zn-based model performing phosphatase-like activity presented so far. [GRAPHICS] .
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