A New MBH Adduct as an Efficient Ligand in the Synthesis of Metallodrugs: Characterization, Geometrical Optimization, XRD, Biological Activities, and Molecular Docking Studies.
Shazia IshfaqShazia NisarSadaf IqbalSaqib AliSyed Tariq AliElSayed M Tag El DinNorah Salem AlsaiariKholood A DahlousMuhammad Sufyan JavedPatrizia BocchettaPublished in: Molecules (Basel, Switzerland) (2022)
This article reports the synthesis, characterization, geometrical optimization, and biological studies of new MBH-based organometallic compounds of medicinal significance. The ligand (MNHA) was prepared via the Morita-Baylis-Hillman (MBH) synthetic route, from aromatic aldehyde containing multiple functional groups. Metal complexes were prepared in an alkaline medium and under other suitable reaction conditions. Spectral and elemental analyses were used to identify the structural and molecular formulas of each compound. Optimized geometry was determined through density functional theory (DFT) B3LYP and 6-311++ G (d,p) basis set for the MBH adduct, whereas structures of novel complexes were optimized with the semi-empirical PM6 method. Powder XRD analysis furnished the crystal class of complexes, with Co 3+ , Cr 3+ , and Mn 2+ being cubic, while Ni 2+ was hexagonal, and Cu 2+ was orthorhombic. Moreover, the ligand, along with Ni 2+ and Co 3+ complexes, showed profound antibacterial action against S. aureus , E. coli , B. pumilis , and S. typhi . Additionally, all of the complexes were shown to persist in the positive antioxidant potential of the ligand. Contrarily, not a single metal complex conserved the antifungal potentials of the ligand.
Keyphrases
- molecular docking
- density functional theory
- molecular dynamics
- escherichia coli
- molecular dynamics simulations
- metal organic framework
- air pollution
- particulate matter
- oxidative stress
- transcription factor
- optical coherence tomography
- magnetic resonance imaging
- emergency department
- anti inflammatory
- heavy metals
- risk assessment
- magnetic resonance
- ionic liquid
- single molecule
- anaerobic digestion
- solid state
- wound healing
- dual energy