Metal chelating ability and antioxidant properties of Curcumin-metal complexes - A DFT approach
Metal chelating ability and antioxidant properties of Curcumin-metal complexes - A DFT approach
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DOI：
10.1016/j.jmgm.2017.10.022
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发表时间：
2018-01-01
影响因子：
2.9
通讯作者：
Shankar, R.
中科院分区：
文献类型：
--
作者：
Mary, C. Pitchumani Violet;Vijayakumar, S.;Shankar, R.
姜黄素是一种有据可查的植物化学化合物，由于其在人体中的耐受性更强且无副作用，可用于治疗各种疾病。本研究利用密度泛函理论描述了姜黄素对 Mn2+、Fe2+ 和 Zn2+ 金属离子的金属螯合能力及其在气相和 DMSO 溶剂相中的抗氧化性能。结果表明，二酮部分的羰基由于金属离子配位而不稳定。相互作用能表明，CurEN-Zn2+ 比 CurEN-Mn2+ 和 CurEN-Fe2+ 配合物最稳定。 AIM 分析证实金属离子和姜黄素之间的相互作用以静电为主。 HOMO-LUMO 轨道分析表明，CurEN-Mn2+ 和 CurEN-Fe2+ 配合物的电荷转移相互作用占主导地位。 DMSO 溶剂相互作用降低了 CurEN-M2+ 阳离子复合物的稳定性。与分离的姜黄素相比，抗氧化机制对金属络合物更具反应性。由于姜黄素同时具有金属螯合和抗氧化特性，因此可用于治疗阿尔茨海默病的螯合疗法。 (C) 2017 Elsevier Inc. 保留所有权利。
Curcumin, a well-documented phytochemical compound used to treat various diseases because of its more tolerability in the human body and has no side effects. The present study describes the metal chelating ability of Curcumin for Mn2+, Fe2+ and Zn2+ metal ions and their antioxidant properties using density functional theory in both gas and DMSO solvent phases. Results reveal that the carbonyl group at diketo moiety is destabilized due to the metal ion coordination. The interaction energies reveal that CurEN-Zn2+ are the most stable rather than the CurEN-Mn2+ and CurEN-Fe2+ complexes. The AIM analysis confirms that the interaction between the metal ions and Curcumin are to be electrostatic dominant. The HOMO-LUMO orbital analysis shows that the charge transfer interaction is dominant for CurEN-Mn2+ and CurEN-Fe2+ complexes. The DMSO solvent interactions decrease the stability of the CurEN-M2+ cation complexes. The antioxidant mechanism is more reactive for metal complexes than the isolated Curcumin. Since Curcumin possess both metal chelating and antioxidant properties, it can be used in chelation therapy for the cure of Alzheimer's disease. (C) 2017 Elsevier Inc. All rights reserved.