Synthesis, spectroscopic characterization, molecular docking, as well as in vitro cytotoxicity of calcium-sulfasalazine complex

With the growing resistance of the bacterial strains resistant against antibiotics like sulfasalazine (SSZ) drug which has been of a great concern recently, bioactive metal complexation with an antibacterial agent �sulfasalazine� could be a potential solution in order to enhance the biocidal property of the drug. Herein, Calcium (II) sulfasalazine complex was experimentally synthesized and characterized by using infrared (IR) and UV�vis spectroscopic techniques. The complex was modeled using density functional theory (DFT) and time-dependent density functional theory (TD-DFT) calculations in order to analyze its electronic and optical properties and thermodynamic parameters in gas and PCM (ethanol) environments and compare these results with those of the experimental results where relevant. Cell toxicity assay (MTT) indicated that the half-maximal inhibitory concentrations (IC50) of SSZ and its combination with Ca were has no significant toxicity at concentrations below 650 µM in HDF cell lines. © 2022 Elsevier B.V