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Crystal structure, optical properties, DFT analysis of new morpholine based Schiff base ligands and their copper(II)
Karuthamohamed Dhahagani1, Mookkandi Palsamy Kesavan2, Kumar Gujuluva Gangatharan Vinoth2
1Department of Chemistry, SACS MAVMM Engineering College, Madurai 625 301, Tamilnadu, India.
Abstract:
New morpholine derived Schiff base ligands (HL1 and HL2) and their Cu(II) complexes [Cu(L1)2] (1) and [Cu(L2)2] (2) have been synthesized and characterized by 1H 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 HL1and HL2. 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 (HL1 and HL2). These preliminary investigations strongly recommended that complex 2 can be used as a better antibacterial plus anticancer agent.
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