Synthesis, Molecular structure, Spectral Characterization, Molecular docking and biological activities of (E)-N-(2-methoxy benzylidene) anthracene-2-amine and Co(II), Cu(II) and Zn(II) complexes

(E)-N-(2-methoxy benzylidene) anthracene-2-amine (Schiff base) and its metal complexes of Co(II), Cu(II) and Zn(II) have been synthesized and characterized using elemental analysis, FT-IR, Fluorescence, EPR, UV-Vis and NMR spectra. Results of all the characterizations indicated that, four co-ordinated geometry is allocated to these metal complexes and it is implied that ligand acts as bidentate and coordinate to metal through azomethine N and O atoms of 2-methoxy benzaldehyde. Molecular geometries of metal complexes and neutral ligand were optimized using Density Functional Theory (DFT) B3LYP functional/6-31G++(d,p) basis set. Further, the physico-chemical parameters viz., Highest Occupied Molecular Orbital (HOMO) and Lowest Unoccupied Molecular Orbital (LUMO), chemical hardness, softness, electro-negativity, Molecular Electrostatic Potential (MEP) and Natural Atomic Charges (NAC) have been calculated and then the relevant parameters were discussed. The Schiff base ligand and synthesized metal complexes were screened for their biological activities (Molecular docking, antibacterial and antifungal activities) and are found to be acted well as biological agents. (C) 2020 Published by Elsevier B.V.