Effective anticancer activities of an acyclic symmetrical compartmental Schiff base ligand and its Co(II), Cu(II) and Zn(II) complexes against the human leukemia cell line K562

Syntheses of new N2O5 donor type compartmental Schiff base ligand, 2,2′-((((((2-hydroxypropane-1,3-diyl)bis(oxy))bis(2,1-phenylene))bis(methylene))bis(azanylylidene))bis(methanylylidene))bis(4-nitrophenol) (H3L) and its cobalt(II), copper(II) and zinc(II) complexes, [Co(HL)] (1), [Cu2(L)(μ-1,3-OAc)] (2) and [Zn(HL)] (3), are reported. The synthesized compounds were characterized by elemental analysis, FT-IR, 1H and 13C NMR spectroscopies and X-ray single-crystal diffraction. In the structure of 1 and 3, the metal ion has a N2O2 coordination environment with tetrahedral geometry. Compound 2 is a binuclear complex, in which copper ions are bonded by NO4 donor atoms set in square planar coordination geometry. The ability of all compounds to interact with ten selected biomacromolecules (BRAF kinase, CatB, DNA gyrase, HDAC7, rHA, RNR, TrxR, TS, Top II and B-DNA) are investigated by the docking calculations. In continue, the in vitro activities of all compounds against the human leukemia cell line K562 were investigated by evaluation of IC50 values and mode of cell death (apoptosis). The experiments revealed that the cytotoxicity of the studied complexes is higher than or comparable with cisplatin.We acknowledge the financial support from the Council of the Payame Noor University, Iran and Spanish Ministerio de Economía y Competitividad (MAT2016-78155-C2-1-R and FPI grant BES-2011-046948 to MSM.A.) and FEDER funding.Peer reviewe