Synthesis, spectroscopic characterization and in vitro cytotoxicities of new organometallic palladium complexes with biologically active β-diketones; Biological evaluation probing of the interaction mechanism with DNA/Protein and molecular docking

[Pd{(C,N) C 6 H 4 CH (CH 3 )NH}(CUR)] (3) and [Pd 2 {(C,N) C 6 H 4 CH(CH 3 )NH 2 } 2 (μ-N 3 CS 2 )] (4) [cur = 1,7-bis(4-hydroxy-3-methoxyphenyl)-1,6-heptadiene-3,5-dion] novel organometallic complexes with biologically active ligands have been prepared and characterized via elemental analysis, multinuclear spectroscopic techniques ( 1 H, and 13 C NMR and IR) and their biological activities, including antitumoral activity and DNA-protein interactions have been investigated. Fluorescence spectroscopy used to study the interaction of the complexes with BSA have shown the affinity of the complexes for these proteins with relatively high binding constant values and the changed secondary structure of BSA in the presence of the complexes. In the meantime, spectroscopy and competitive titration have been applied to investigate the interaction of complexes with Warfarin and Ibuprofen site markers for sites I and II, respectively, with BSA. The results have suggested that the locations of complexes 3 and 4 are sites II and I, respectively. UV–Vis spectroscopy, emission titration and helix melting methods have been used to study the interaction of these complexes with CT-DNA, indicating that complexes are bound to CT-DNA by intercalation binding mode. In addition, good cytotoxic activity against MCF-7 (human breast cancer) and JURKAT (human leukemia) cell line has been shown by both complexes whereas low cytotoxicity was exerted on normal peripheral blood mononuclear cells. • Synthesis and spectroscopic characterization of new organometallic palladium complexes. • Study of the ability of the complexes to interact with DNA a intercalation mechanism. • Organometallic complexes strongly quench the intrinsic BSA fluorescence by a static quenching mechanism and bind to site I. • The molecular docking indicates high binding affinity between DNA and BSA with Pd complexes.