Metal chelating ability and antioxidant properties of Curcumin-metal complexes - A DFT approach
| Autor: | C. Pitchumani Violet Mary, Ramasamy Shankar, S. Vijayakumar |
|---|---|
| Rok vydání: | 2017 |
| Předmět: |
inorganic chemicals
Models Molecular Antioxidant Curcumin medicine.medical_treatment Metal ions in aqueous solution Inorganic chemistry Molecular Conformation 010402 general chemistry 01 natural sciences Antioxidants Metal chemistry.chemical_compound Coordination Complexes Polymer chemistry Materials Chemistry medicine Moiety Humans Chelation Physical and Theoretical Chemistry Spectroscopy Density Functional Theory Chelating Agents Ions 010405 organic chemistry Interaction energy Computer Graphics and Computer-Aided Design 0104 chemical sciences Solvent chemistry Metals visual_art visual_art.visual_art_medium |
| Zdroj: | Journal of molecular graphicsmodelling. 79 |
| ISSN: | 1873-4243 |
| Popis: | 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. |
| Databáze: | OpenAIRE |
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