Journal
APPLIED ORGANOMETALLIC CHEMISTRY
Volume 36, Issue 5, Pages -Publisher
WILEY
DOI: 10.1002/aoc.6665
Keywords
anti-inflammatory; complexes; DFT; molecular docking
Categories
Funding
- Deanship of Scientific Research at Jouf University [DSR-2021-03-0207]
Ask authors/readers for more resources
In this study, new transition metal complexes with different structures were successfully designed, synthesized, and characterized. The structures of the complexes were determined using various spectroscopic and analytical techniques, and their properties were further analyzed using theoretical calculations. Furthermore, the complexes exhibited significant anti-inflammatory activity, indicating their potential as promising candidates for anti-inflammatory drugs.
Herein, new Fe(III), Co(II), Ni(II), Cu(II), and Zn(II) complexes incorporating 4-{[(2-hydroxyphenyl)imino]methyl}phenyl 4-methylbenzenesulfonate Schiff-base ligand (HL) were designed, synthesized, and characterized. The structure of the new compounds was elucidated based on spectroscopic techniques (nuclear magnetic resonance [NMR], ultraviolet-visible [UV-vis], infrared [IR], mass), magnetic, conductivity, thermal analysis (thermogravimetric analysis [TGA], differential thermal analysis [DTA]) measurements, in addition to complex stoichiometry determination using molar ratio and Job's methods. The new complexes showed an interesting structural variation: square-planar (in the case of NiL), tetrahedral (in the case of CuL), and octahedral (in the case of FeL2, CoL2, and ZnL2). Furthermore, density functional theory (DFT) calculations were performed to obtain deep insights into the structural features, orbital interactions, and electronic chemical descriptors evaluation. Moreover, the anti-inflammatory behavior of the titled compounds was in vitro investigated. Interestingly, the ZnL2 complex showed the highest activity, whereas the CuL complex showed the lowest activity compared with the other compounds. In order to ascertain the bioactivity of the present compounds, their efficacy was compared with previously reported compounds showing high activity. The anti-inflammatory activity was supported by molecular docking analysis against cyclooxygenase-2 (COX-2) enzyme (PDB ID: 5IKT), which confirms the bioactivity behavior. The obtained results indicated that the titled compounds could be promising anti-inflammatory candidates.
Authors
I am an author on this paper
Click your name to claim this paper and add it to your profile.
Reviews
Recommended
No Data Available