Investigation on the biological activities of an amino alcohol ligand and its salicylaldehyde schiff base along with their copper complexes supported by structural, spectral, theoretical and docking studies

Abstract

Abstract Two complexes, [Cu(AEAE)Cl]Cl (1) and {[Cu2(L)2(µ3-NO3)]NO3}n (2), (AEAE: (2-((2-aminoethyl)amino)ethan-1-ol), HL: 2-(((2-((2-hydroxyethyl)amino)ethyl)imino)methyl)phenol), were prepared by template reaction (for 2) and identified by elemental analysis, FT-IR spectroscopy and single-crystal X-ray diffraction. The complex 1 adopts a mononuclear structure whereas 2 forms 1D coordination polymer. In the crystal structure of 1 the copper atom has a CuN2OCl environment with square planar geometry. In the coordination polymer of 2, there are two copper atoms with different geometries, octahedral (CuN2O4) and square-pyramidal (CuN2O3). In the crystal network of the complex 2, there are different types of the hydrogen bond motifs including R11(6), R11(8), R12(4), and R21(4). In addition to the hydrogen bonds there are π–π stacking interactions between phenyl rings. The charge distribution pattern of the complexes and their ligands was studied by NBO analysis and their ability to interact with ten biomacromolecules (BRAF kinase, CatB, DNA gyrase, HDAC7, rHA, RNR, TrxR, TS, Top II and B-DNA) is investigated by docking calculations and compared with that of doxorubicin.