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)-C6H4CH (CH3)NH}(CUR)] (3) and [Pd2{(C,N)-C6H4CH(CH3)NH2}2(µ-N3CS2)] 17 (4) [cur =1,7-bis(4-hydroxy-3-methoxyphenyl)-1,6-heptadiene-3,5-dion] novel 18 organometallic complexes with biologically active ligands have been prepared and characterized via elemental analysis, multinuclear spectroscopic techniques (1H, and 13 19 C 20 NMR and IR) and their biological activities, including antitumoral activity and DNA-protein 21 interactions have been investigated. Fluorescence spectroscopy used to study the interaction 22 of the complexes with BSA have shown the affinity of the complexes for these proteins with 23 relatively high binding constant values and the changed secondary structure of BSA in the 24 presence of the complexes. In the meantime, spectroscopy and competitive titration have 25 been applied to investigate the interaction of complexes with Warfarin and Ibuprofen site 26 markers for sites I and II, respectively, with BSA. The results have suggested that the 27 locations of complexes 3 and 4 are sites II and I, respectively. UV-Vis spectroscopy, emission 28 titration and helix melting methods have been used to study the interaction of these 29 complexes with CT-DNA, indicating that complexes are bound to CT-DNA by intercalation 30 binding mode. In addition, good cytotoxic activity against MCF-7 (human breast cancer) and 31 JURKAT (human leukemia) cell line has been shown by both complexes whereas low 32 cytotoxicity was exerted on normal peripheral blood mononuclear cells.