A Comprehensive Evaluation of a Coumarin Derivative and Its Corresponding Palladium Complex as Potential Therapeutic Agents in the Treatment of Gynecological Cancers: Synthesis, Characterization, and Cytotoxicity

<b>Background:</b> The aim of this research is the synthesis and characterization of coumarin-palladium complex and the investigation of the cytotoxicity of both the ligand and the complex. <b>Methods:</b> The palladium( II) complex (<b>CC</b>) was obtained in the reaction between (<i>E</i>)-3-(1-((4-hydroxy-3-methoxyphenyl)amino)ethylidene)-2,4-dioxochroman-7-yl-acetate (<b>CL</b>) and potassium-tetrachloropalladate(II) and characterized using IR and NMR spectra, experimentally and theoretically. Cytotoxicity of <b>CL</b> and <b>CC</b> were determined for human cervical carcinoma HeLa, ovarian cancer A2780, hormone dependent breast cancer MCF7, and colorectal cancer HCT116 lines. The interaction of investigated compounds with HSA was followed by spectrofluorimetric method. The binding mechanism in the active pocket was assessed via molecular docking simulations. <b>Results:</b> A low mean absolute error between experimental and theoretical data proved that the optimized structure corresponded to the experimental one. Both compounds showed a satisfactory selectivity index towards neoplastic cells. The binding affinity of tested compounds to the HSA were confirmed. The molecular docking showed a much lower change in the Gibbs free energy of binding for <b>CC</b> compared to <b>CL</b>. <b>Conclusions:</b> The obtained results revealed that <b>CL</b> and <b>CC</b> exhibit significant effects on several cancer cell lines and good binding properties to HSA, while molecular docking discovered that <b>CC</b> has the most pronounced activity against alpha-fetoprotein.