Influence of metal ions (Zn2+, Cu2+, Ca2+, Mg2+and Na+) on the water coordinated neutral and zwitterionic<scp>l</scp>-histidine dimer

Umadevi, P.; Senthilkumar, L.

doi:10.1039/c4ra08155b

Cited by 17 publications

(13 citation statements)

References 92 publications

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“…The acidity/basicity of a molecular site is important to the chemical and biological processes to know the preferred reactive site. Recent studies [67][68][69][70][71][72] have reported that pKa values calculated using DFT methods match well with experimental values. Hence in the present study, the pKa calculations were carried out for all the sixteen tautomeric forms (protonated) using the B3LYP/6-311++G(2d,2p) level of theory in both gas and liquid phases.…”

Section: Pka Valuessupporting

confidence: 57%

DFT study on the tautomerism of organic linker 1H-imidazole-4,5-tetrazole (HIT)

Umadevi

Priya

Senthilkumar

2015

Computational and Theoretical Chemistry

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Section: Pka Valuessupporting

confidence: 57%

DFT study on the tautomerism of organic linker 1H-imidazole-4,5-tetrazole (HIT)

Umadevi

Priya

Senthilkumar

2015

Computational and Theoretical Chemistry

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“…However, most researchers paid attention to the natural or neutral AAs experiments in the gas phase instead of those in the aqueous phase. Previous research [8] has reported that AAs were mainly zwitterionic in the aqueous phase. The large hydrogen bonds have a significant influence on the molecular form, steric and thermodynamic properties of amino acids in water solutions, which are different from those in the gas phase.…”

Section: Introductionmentioning

confidence: 92%

“…In biology, a large number of metalloproteins need the cooperation of amino acids containing special groups to carry out biochemical reactions. The reason is that the functional groups and benzene rings on amino acids (AAs) side chains, easily complexing with corresponding metals cations, are able to play an important role in metal-catalyzed biochemical reactions [8]. Natural AAs offer distinct advantages in metal residue removal and complexing selectively with metal cations in the environment, so they can become more effective heavy metal chelators after modification [9].…”

Section: Introductionmentioning

confidence: 99%

Interaction Structure and Affinity of Zwitterionic Amino Acids with Important Metal Cations (Cd2+, Cu2+, Fe3+, Hg2+, Mn2+, Ni2+ and Zn2+) in Aqueous Solution: A Theoretical Study

Liu

et al. 2022

Molecules

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Heavy metals are non-biodegradable and carcinogenic pollutants with great bio-accumulation potential. Their ubiquitous occurrence in water and soils has caused serious environmental concerns. Effective strategies that can eliminate the heavy metal pollution are urgently needed. Here the adsorption potential of seven heavy metal cations (Cd2+, Cu2+, Fe3+, Hg2+, Mn2+, Ni2+ and Zn2+) with 20 amino acids was systematically investigated with Density Functional Theory method. The binding energies calculated at B3LYP-D3/def2TZVP level showed that the contribution order of amino acid side chains to the binding affinity was carboxyl > benzene ring > hydroxyl > sulfhydryl > amino group. The affinity order was inversely proportional to the radius and charge transfer of heavy metal cations, approximately following the order of: Ni2+ > Fe3+ > Cu2+ > Hg2+ > Zn2+ > Cd2+ > Mn2+. Compared to the gas-phase in other researches, the water environment has a significant influence on structures and binding energies of the heavy metal and amino acid binary complexes. Collectively, the present results will provide a basis for the design of a chelating agent (e.g., adding carboxyl or a benzene ring) to effectively remove heavy metals from the environment.

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“…Generally, coordination of cation with histidine is governed by , bonds. Furthermore, hydrogen bond also plays an important role in the coordination with cation [27]. These bonds for chelation are partially covalent and electrostatic.…”

Section: Operation Principlementioning

confidence: 99%

Ultra-Low Level Detection of L-Histidine Using Solution-Processed ZnO Nanorod on Flexible Substrate

Sasmal

Maiti

Bhattacharyya

2015

IEEE Trans.on Nanobioscience

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This work demonstrates a novel label free and sensitive approach for the detection of L-histidine. This is a simple and reliable method for ultra-low level detection of L-histidine. All solution processed synthesizing technique was utilized to develop such type of detection scheme. Silicon substrate was replaced by normal transparent sheet to make it more facile and cost-effective detection technique. Fabricated device for L-histidine detection works upon the variation of current through the ZnO nanorod with L-histidine concentration. Operation principle strongly depends upon the electron charge transfer between metal cation and L-histidine inside the chelating complex. Morphological, structural and optical characterization of solution processed synthesized ZnO nanorod (ZnO NR) was carried out prior to sensor device fabrication. Our sensor device exhibits the sensitivity around 0.86 nA/fM and lower limit of detection (LOD) ∼ 0.1 fM(S/N=3).

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Influence of metal ions (Zn²⁺, Cu²⁺, Ca²⁺, Mg²⁺and Na⁺) on the water coordinated neutral and zwitterionicl-histidine dimer

Cited by 17 publications

References 92 publications

DFT study on the tautomerism of organic linker 1H-imidazole-4,5-tetrazole (HIT)

DFT study on the tautomerism of organic linker 1H-imidazole-4,5-tetrazole (HIT)

Interaction Structure and Affinity of Zwitterionic Amino Acids with Important Metal Cations (Cd2+, Cu2+, Fe3+, Hg2+, Mn2+, Ni2+ and Zn2+) in Aqueous Solution: A Theoretical Study

Ultra-Low Level Detection of L-Histidine Using Solution-Processed ZnO Nanorod on Flexible Substrate

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Influence of metal ions (Zn2+, Cu2+, Ca2+, Mg2+and Na+) on the water coordinated neutral and zwitterionicl-histidine dimer

Cited by 17 publications

References 92 publications

DFT study on the tautomerism of organic linker 1H-imidazole-4,5-tetrazole (HIT)

DFT study on the tautomerism of organic linker 1H-imidazole-4,5-tetrazole (HIT)

Interaction Structure and Affinity of Zwitterionic Amino Acids with Important Metal Cations (Cd2+, Cu2+, Fe3+, Hg2+, Mn2+, Ni2+ and Zn2+) in Aqueous Solution: A Theoretical Study

Ultra-Low Level Detection of L-Histidine Using Solution-Processed ZnO Nanorod on Flexible Substrate

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Influence of metal ions (Zn²⁺, Cu²⁺, Ca²⁺, Mg²⁺and Na⁺) on the water coordinated neutral and zwitterionicl-histidine dimer