Coordinated metal complexes with curcumin Schiff base: Synthesis, investigation, antibacterial screening, antioxidant studies, molecular docking and density function theory calculations

Abstract

Condensation of curcumin with furfuryl amine led to the synthesis of H2L Schiff base in a 1:1 Molar ratio. Subsequently, complexes of this Schiff base with several transition metal ions were prepared also in one‐to‐one molar ratio. Multiple characterization techniques were employed to identify the structure of all compounds. Infrared, UV, proton magnetic resonance spectroscopic tests, elemental analysis, mass spectrometry, thermal analysis, molar conductivity, and density function theory (DFT) calculations were utilized to gain a comprehensive understanding of their structures. Except for the nickel (II) complex, which exhibits non‐electrolyte behavior, all complexes were found to exhibit electrolytic behavior based on molar conductivity studies. Additionally, thermogravimetric analysis was employed to learn more about the complexes' thermal breakdown and the Schiff base ligand's thermal behavior. From DFT studies, some parameters were obtained as bond angles and lengths, chemical hardness, softness, energy levels of highest occupied molecular orbital and lowest unoccupied molecular orbital, electrophilic index, dipole moment, electronegativity, and other variables. Against one or more bacterial species, it was discovered that the antibacterial activity of the metal complexes was superior to that of the free Schiff base. Furthermore, the complexes exhibited notable antioxidant activity according to the results obtained using DPPH scavenging. Overall, a detailed characterization of the synthesized compounds was performed, revealing their structural features, functional properties, and potential applications. Lastly, research on molecular docking was investigated toward all compounds against 3C1L antioxidant protein receptor.