Theoretical and experimental investigation of anticancer activities of an acyclic and symmetrical compartmental Schiff base ligand and its Co(ii), Cu(ii) and Zn(ii) complexes.

A 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-bromophenol) (H 3 L Br ) and its complexes with cobalt(ii), copper(ii) and zinc(ii) including, [Co(HL Br )] (1), [Cu 2 (L Br )(μ-1,3-OAc)]·MeOH (2) and [Zn(HL Br )] (3) were prepared using template synthesis and characterised by elemental analysis, FT-IR and 1 H NMR spectroscopies and single-crystal X-ray diffraction. In the structure of complexes 1 and 3 the metal atom has a MN 2 O 2 environment with tetrahedral geometry while complex 2 has a binuclear structure with a MNO 4 environment and square planar geometry around the copper atom. The ability of all compounds to interact with the nine biomacromolecules (BRAF kinase, CatB, DNA gyrase, HDAC7, rHA, RNR, TrxR, TS and Top II) are investigated by docking calculations. For examination of the docking results, the in vitro activities of eight compounds against the human leukemia cell line K562 was investigated by evaluation of IC 50 values and mode of cell death (apoptosis).