Crystal structure, optical properties, DFT analysis of new morpholine based Schiff base ligands and their copper(II) complexes: DNA, protein docking analyses, antibacterial study and anticancer evaluation.

New morpholine derived Schiff base ligands (HL and HL) and their Cu(II) complexes [Cu(L)] (1) and [Cu(L)] (2) have been synthesized and characterized by H NMR, IR, UV-Vis, EPR studies and cyclic voltammetric analyses. Single crystal X-ray crystallography studies confirm the structure of newly synthesized Schiff base ligands HLand HL. The ground state electronic structures of Cu(II) complexes 1 and 2 have been investigated by DFT/B3LYP theoretical analysis with 6-31G (d,p) and LANL2DZ basis set. The affinity towards DNA and protein molecules have been evaluated using computational docking analysis and complex 2 expose significant binding ability with DNA as well as protein due to its towering hydrophobicity. Consequently, complex 2 reveals superior antibacterial activity against some bacterial species besides anticancer activity on human breast cancer (MCF-7) cells than complex 1 and Schiff base ligands (HL and HL). These preliminary investigations strongly recommended that complex 2 can be used as a better antibacterial plus anticancer agent.