Development and structure elucidation of new VO²⁺, Mn²⁺, Zn²⁺, and Pd²⁺ complexes based on azomethine ferrocenyl ligand: DNA interaction, antimicrobial, antioxidant, anticancer activities, and molecular docking

Abstract

An organometallic azomethine ferrocenyl ligand (FCAP) and its transition metal complexes ([M (FCAP)2], where M = VO2+, Mn2+ cations, and [M (FCAP) (CH3COO− or NO3−)], where M = Zn2+ and Pd2+ cations) were prepared. Their structures were confirmed via various spectral and physicochemical studies performed. The crystallinity of the investigated metal chelates was confirmed by X‐ray diffraction data. The spectral data of the FCAP azomethine ligand and its metal chelates were explained concerning the structural changes due to complex formation. From the electronic spectra and the magnetic moments, the information about geometric structures can be concluded. The activation thermodynamic parameters of the thermal degradation for FCAP complexes were calculated utilizing the method of Coats–Redfern. in vitro antimicrobial, anticancer, and antioxidant activities of FCAP azomethine ligand and its complexes were screened. All the investigated metal chelates exhibited superiority on the free FCAP ligand in successful treatment. Moreover, the binding nature of the investigated complexes with calf thymus DNA (ctDNA) was examined by various methods such as spectrophotometry, viscosity, and, gel electrophoresis. Their binding feature to ctDNA was proposed to be electrostatic, intercalation, or replacement mode. Furthermore, molecular docking inspection has been conducted to clarify the nature of the binding and binding affinity of protein synthesized compounds (PDB:3hb5).

Synthesis, characterization, thermal degradation, docking, DFT calculation, and biological activity of dimethyltin(IV) complex with homopiperazine

“…DFT calculations have been carried out to investigate the equilibrium geometry of homopiperazine and its complex at the B3LYP/GENECP level of theory, where C, H, N, and Cl atoms at 6‐311G++ (dp) and Sn atom at LANL2DZ, [ 39–42 ] respectively, using Gaussian 09 program. [ 43 ]…”

“…DFT was applied to calculate the optimized geometries using the Gaussian09 program. [ 43 ] The molecular geometry was investigated by DFT/B3LYP/GENCEP level theory with the Gaussian09 program LANL2DZ basis set for tin atom and 6‐311 g++(d,p) basis set for C, N, Cl, and H. [ 39–42 ]…”

Fabrication, DFT Calculation, and Molecular Docking of Two Fe(III) Imine Chelates as Anti-COVID-19 and Pharmaceutical Drug Candidate

“…The optical density (OD) was measured at 540 nm after 15 min of room temperature incubation. The below formula was used to calculate the percentage of cells that were dead [ 60 ]: % Inhibition = {(Abs control − Abs sample )/(Abs sample )} × 100 …”

Structural Characterization, DFT Calculations, Metal Uptake, Fluorescence, Antimicrobial and Molecular Docking Studies of Novel Co(II) and Ni(II) Complexes with NNS Tridentate Schiff base Ligand

“…Density functional theory (DFT) for geometry optimization and frontier molecular orbitals were calculated for the ligand and its complexes. B3LYP functional was employed with a 6-311G++(d,p) basis set for C, H, N, O, S and Cl and LANL2DZ for cobalt and nickel in the gas phase [21]. All calculations were performed by using the Gaussian 09 program package [22].…”