Coordination of Bi3+ to metal-free metallothionein: Spectroscopy and density functional calculation of structure, coordination, and electronic excitations

He, Yonghui; Chen, Shu; Liu, You‐Nian; Liang, Yi‐Zeng; Xiang, Juan; Wu, De‐Yin; Zhou, Feimeng

doi:10.1016/j.jinorgbio.2012.02.035

Cited by 8 publications

(1 citation statement)

References 52 publications

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“…Considerable research has been undertaken in relation to Bi(III) interactions with proteins and enzymes such as human serum transferrin (hTF) [30,31,32,33,34], metallothionein (MT), [31,35,36]. SARS coronavirus helicase [31,35,36], histidine rich protein (Hpn) [37,38], heat shock protein A (HspA) and urease [39,40,41] amongst others.…”

Section: Introductionmentioning

confidence: 99%

Current and Potential Applications of Bismuth-Based Drugs

2014

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: Bismuth compounds have been used extensively as medicines and in particular for the treatment of gastrointestinal ailments. In addition to bismuth's well known gastroprotective effects and efficacy in treating H. pylori infection it also has broad anti-microbial, anti-leishmanial and anti-cancer properties. Aspects of the biological chemistry of bismuth are discussed and biomolecular targets associated with bismuth treatment are highlighted. This review strives to provide the reader with an up to date account of bismuth-based drugs currently used to treat patients and discuss potential medicinal applications of bismuth drugs with reference to recent developments in the literature. Ultimately this review aims to encourage original contributions to this exciting and important field.

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Section: Introductionmentioning

confidence: 99%

Current and Potential Applications of Bismuth-Based Drugs

2014

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Quantum mechanical treatment of As3+-thiol model compounds: implication for the core structure of As(III)-metallothionein

et al. 2017

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Exposure to inorganic arsenic (As) is one of the major health concerns in several regions around the world. Binding of As(III) with thiols is central to the mechanisms related to its toxicity, detoxification, and therapeutic effects. Due to its high thiol content, metallothionein (MT) is presumed to play an important role in case of arsenic toxicity. Consequences of these As-thiol interactions are not yet clear due to various difficulties in the characterization of arsenic bound proteins by spectroscopic techniques. Computational modeling can be a reliable approach in predicting the molecular structures of such complexes. This paper presents the results of a systematic study on different As(III)-thiol model compounds conducted by both ab initio and DFT methods with different Gaussian type basis sets. Proficiency of these theoretical methods has been evaluated in terms of bond lengths, bond angles, free energy, partial atomic charges, computational cost, and comparison with the experimental data. It has been demonstrated that the DFT-B3LYP/6-311+G(3df) functional offers better accuracy in predicting the structure and the UV absorption spectra of As(III)-thiol complexes. The results of the present study also helps in defining the boundaries for the core of arsenic bound MT so that quantum mechanical/molecular mechanical (QM/MM) methods can be employed to predict the structural and functional aspects of the protein. Graphical Abstract Optimized structural parameters of As-thiol model compounds.

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Density functional investigation of the molecular structures, vibrational and absorption spectra of metal thiolate complexes, M(SC6H5)3 (M=As, Sb or Bi)

Bin

Liang

et al. 2012

Computational and Theoretical Chemistry

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Coordination of Bi3+ to metal-free metallothionein: Spectroscopy and density functional calculation of structure, coordination, and electronic excitations

Cited by 8 publications

References 52 publications

Current and Potential Applications of Bismuth-Based Drugs

Current and Potential Applications of Bismuth-Based Drugs

Quantum mechanical treatment of As3+-thiol model compounds: implication for the core structure of As(III)-metallothionein

Density functional investigation of the molecular structures, vibrational and absorption spectra of metal thiolate complexes, M(SC6H5)3 (M=As, Sb or Bi)

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