Designing of two new cadmium(II) complexes as bio-active materials: Synthesis, X-ray crystal structures, spectroscopic, DFT, and molecular docking studies

The reaction of cadmium(II) chloride hydrate or cadmium(II) nitrate tetrahydrate with 4-fluorobisaroylhydazone ligand (L) in an organic solvent under ambient conditions, produced two different mononuclear cadmium(II) complexes: [CdII(L)2Cl2] (1) and [CdII(L)2(NO3)2] (2) respectively, with different coordination modes and geometrical shapes. A neutral six-coordinate complex with octahedral geometry was obtained for 1, while, a neutral eight-coordinate complex with distorted dodecahedral geometry was confirmed for 2. The geometry optimization and other function analyses were performed using the density functional theory (DFT). In addition, molecular electrostatic potential (MEP) and Hirshfeld surface analyzes were carried out to examine the reactive regions of the crystals. The most suitable conformation bond between our compounds (L, 1, and 2) and the urease or α-glucosidase enzymes has been examined by molecular modeling software, in order to calculate the structure-activity relationship and their binding energies. However, in vitro enzyme inhibition, pharmacokinetics, enzyme kinetic mechanism, and antimicrobial activity studies have been investigated. These studies revealed that the synthesized compounds have a high affinity for binding to both enzymes. Also indicate that compounds 1 and 2 are good candidates as inhibitors for some bacterial strains and enzymes (urease and α-glucosidase) with respect to their MIC and IC50 values.