Synthesis, structural, DFT, antibacterial, antifungal, anti-inflammatory, and molecular docking analysis of new VO(II), Fe(III), Mn(II), Zn(II), and Ag(I) complexes based on 4-((2-hydroxy-1-naphthyl)azo) benzenesulfonamide

Abstract

In this work, we synthesized and studied novel VO(II), Mn(II), Fe(III), Zn(II), and Ag(I) − 4-((2-hydroxy-1-naphthyl)azo) benzenesulfonamide complexes. Characterization techniques such as thermogravimetry (T.G.A), magnetic susceptibility testing, electrical conductivity studies, infrared spectroscopy, and mass spectroscopy all played crucial roles. Metal ions are coordinated by the azo Nitrogen (NN) and the hydroxyl Oxygen (–OH), as seen by the infrared spectra (IR). Our investigation of water's distribution and thermal behavior, in addition to its overall number, was made possible by techniques from thermogravimetry (T.G.A). The theoretical optimization of ligand (HL) and its metal complexes’ molecular structures was accomplished by the use of density functional theory (DFT). Other quantum chemical properties might potentially be derived by using the Highest Occupied Molecular Orbital (HOMO) and Lowest Unoccupied Molecular Orbital (LUMO) energy levels. In vitro testing was performed on both the ligand and its complexes to see whether or not they were capable of inhibiting the growth of harmful bacteria and fungi. The metal complexes have enhanced biological activity against the target microorganisms compared to the unbound ligand. In vitro research was also conducted on the anti-inflammatory effects of the aforementioned substances. Surprisingly, the AgL complex was the least active of the compounds tested, while the FeL complex was the most active. Based on molecular docking studies, we hypothesized that the synthesized compounds would bind to the cyclooxygenase-2 (COX-2) enzyme (Protein Data Base (PDB) ID: 5IKT) and the E. coli DNA gyrase B receptor (PDB ID: 1KNZ). Binding energies were calculated after studying protein-substrate interactions in depth. The molecular docking indications are that these compounds have physiological effects and might have broad use in the pharmaceutical industry.