New Fe(III) and Ni(II) Azocoumarin Based Complexes: Synthesis, Characterization, DFT, Antimicrobial, Anti-inflammatory Activity, and Molecular Docking Analysis
Aly Abdou, Hassan Mostafa, A. M. Abdel‐Mawgoud
Abstract
Abstract Azocoumarins are well-known with their significant biological properties. Herein, new Fe(III) and Ni(II) complexes incorporating NO azocoumarin ligand (6-[(E)-(2-hydroxy-1-naphthyl)diazenyl]-2H-chromen-2-one) were synthesized, and their antimicrobial and anti-inflammatory activity were evaluated. The azocoumarin ligand exhibited mono-negatively bidentate binding mode towards the metal ions within 1 : 2 and 1 : 1 M : L ratio in the case of Fe(III) and Ni(II) coordination compounds, respectively. The analytical and spectroscopic data proposed an octahedral geometry for the Fe(III) and Ni(II) complexes. DFT calculations were applied in order to investigate geometry optimization, and molecular orbital description of the synthesized compounds. The titled compounds were in vitro screened for their anti-microbial and anti-inflammatory activity. The results elucidated a more effective of the metal complexes than the free azocoumarin ligand. Furthermore, the antibacterial, antifungal, and anti-inflammatory activity of the synthesized compounds was theoretically explored using molecular docking approach. Fe(III) complex found to have better antibacterial, antifungal, and anti-inflammatory activity than the Ni(II) complex.