A combined spectroscopic and ab initio study of the transmetalation of a polyphenol as a potential purification strategy for food additives

Maji Tuhin Kumar; Bagchi Damayanti; Pan Nivedita; Sayqal Ali; Morad Moataz; Ahmed Saleh A.; Karmakar Debjani; Pal Samir Kumar

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A combined spectroscopic and ab initio study of the transmetalation of a polyphenol as a potential purification strategy for food additives

机译：一种组合的光谱和AB初始研究多酚作为食品添加剂潜在净化策略的研究

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Recently, metal exchange (transmetalation) techniques have become popular for the post-synthesis modification of metal organic complexes (MOCs). Here, we have explored the possibility of toxic metal ion (mercury (Hg)) exchange from a model polyphenol, curcumin, which is a very important food additive, using a much less toxic counterpart (copper). While the attachment of different metals on the polyphenol was confirmed using a picosecond resolved fluorescence technique, the surface plasmon resonance (SPR) band of the Ag nanoparticle (NP) was employed as a tool to detect uncoupled Hg ions in aqueous media. Furthermore, a microscopic understanding of the experimental observations was achieved through density functional theory (DFT) based theoretical studies. The presence of Cu ions in the vicinity of Hg-curcumin, upon ground state optimization, was observed to extrude most of the Hg from the curcumin complex and replace its position in the complex. The study may find relevance in the development of a purification strategy for food additives heavily contaminated with toxic metals.

机译：最近，金属交换（传统）技术已经成为金属有机络合物（MOC）后合成后改性的流行。在这里，我们探讨了来自模型多酚，姜黄素的有毒金属离子（汞（Hg））交换的可能性，姜黄素是一种非常重要的食品添加剂，使用更少的毒性对应物（铜）。使用PICOSecond分辨荧光技术确认不同金属对多酚上的附着，而Ag纳米粒子（NP）的表面等离子体共振（SPR）带作为检测水性介质中未偶联HG离子的工具。此外，通过基于密度的功能理论（DFT）的理论研究实现了对实验观察的显微理解。铜离子在汞姜黄素的附近，在基态优化的存在下，观察到从姜黄素复合挤出大部分汞的并替换其在复合物的位置。该研究可以在大量污染有毒金属污染的食品添加剂的发展方面找到相关性。

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来源
《RSC Advances》 |2020年第10期|共12页
作者
Maji Tuhin Kumar; Bagchi Damayanti; Pan Nivedita; Sayqal Ali; Morad Moataz; Ahmed Saleh A.; Karmakar Debjani; Pal Samir Kumar;
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SN Bose Natl Ctr Basic Sci Dept Chem Biol &

Macromol Sci Block JD Sect 3 Kolkata 700106 India;

SN Bose Natl Ctr Basic Sci Dept Chem Biol &

Macromol Sci Block JD Sect 3 Kolkata 700106 India;

SN Bose Natl Ctr Basic Sci Dept Chem Biol &

Macromol Sci Block JD Sect 3 Kolkata 700106 India;

Umm Al Qura Univ Fac Appl Sci Chem Dept Mecca 21955 Saudi Arabia;

Umm Al Qura Univ Fac Appl Sci Chem Dept Mecca 21955 Saudi Arabia;

Umm Al Qura Univ Fac Appl Sci Chem Dept Mecca 21955 Saudi Arabia;

Bhabha Atom Res Ctr Tech Phys Div Mumbai 400085 Maharashtra India;

SN Bose Natl Ctr Basic Sci Dept Chem Biol &

Macromol Sci Block JD Sect 3 Kolkata 700106 India;

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1. A combined spectroscopic and ab initio study of the transmetalation of a polyphenol as a potential purification strategy for food additives [J] . Maji Tuhin Kumar, Bagchi Damayanti, Pan Nivedita, RSC Advances . 2020,第10期

机译：一种组合的光谱和AB初始研究多酚作为食品添加剂潜在净化策略的研究
2. Design of novel additives and nonaqueous solvents for lithium-ion batteries through screening of cyclic organic molecules: an ab initio study of redox potentials [J] . Min Sik Park, Yoon-Sok Kang, Dongmin lm Physical chemistry chemical physics: PCCP . 2014,第40期

机译：通过筛选环状有机分子设计用于锂离子电池的新型添加剂和非水溶剂：从头算起研究氧化还原电势
3. Design of novel additives and nonaqueous solvents for lithium-ion batteries through screening of cyclic organic molecules: an ab initio study of redox potentials [J] . Min Sik Park, Yoon-Sok Kang, Dongmin lm Physical chemistry chemical physics: PCCP . 2014,第40期

机译：通过筛选环状有机分子设计用于锂离子电池的新型添加剂和非水溶剂：从头算起研究氧化还原电势
4. A Combined Ab Initio and Bond-Order Potentials Study of Cohesion in Iridium [C] . Marc J. Cawkwell, Duc Nguyen-Manh, Vaclav Vitek, Symposium on Multiscale Phenomena in Materials - Experiments and Modeling Related to Mechanical Behavior; 20030422-20030424; San Francisco,CA; US . 2003

机译：铱结合力的从头算和键序势联合研究
5. Mechanism of NAD(P)H:quinone reductase: Ab initio studies of reduced flavin and combine ab initio and molecular mechanics analysis of the hydride transfer. [D] . Cavelier, German. 2002

机译：NAD（P）H：醌还原酶的机制：从头算研究黄素还原，并结合从头算和分子力学分析氢化物转移。
6. Spectroscopic thermodynamic and molecular docking studies of bovine serum albumin interaction with ascorbyl palmitate food additive [O] . Yousef Sohrabi, Vahid Panahi-Azar, Abolfazl Barzegar, 2017

机译：牛血清白蛋白与抗坏血酸棕榈酸酯食品添加剂相互作用的光谱热力学和分子对接研究
7. A combined spectroscopic and ab initio study of the transmetalation of a polyphenol as a potential purification strategy for food additives [O] . Tuhin Kumar Maji, Damayanti Bagchi, Nivedita Pan, 2020

机译：一种组合的光谱和AB初始研究多酚作为食品添加剂潜在净化策略的研究

A combined spectroscopic and ab initio study of the transmetalation of a polyphenol as a potential purification strategy for food additives

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