SYNTHESIS, CHARACTERIZATION, DFT STUDY AND MOLECULAR DOCKING OF (Z)-4-((2-HYDROXY-3-METHOXY BENZYLIDENE) AMINO)-1, 5-DIMETHYL-2-PHENYL-1, 2-DIHYDRO-3H-PYRAZOL-3-ONE AND ITS METAL COMPLEXES

Abstract

The Schiff base (Z)-4-((2-hydroxy-3-methoxy benzylidene)amino)-1,5-dimethyl-2-phenyl-1,2-dihydro-3H-pyrazole-3-one (OVAP), and its Cu(II) (OVAPCu), Co(II) (OVAPCo) and, Ni(II) (OVAPNi) metal complexes were synthesized from condensation of 4-amino antipyrine with o-Vanillin to form a Schiff base and the resultant Schiff base ligand further refluxed with [MCl2(PPh3)2] precursors (where, M= Cu(II), Ni(II), Co(II)). The structure of the Schiff base ligand and its metal complexes characterized using elemental analysis (CHN), FT-IR, 1H NMR, 13CNMR, 31PNMR, GC-MS, LC-MS, ESR spectroscopy. The potential activity of synthesized Schiff base ligand and its metal complexes optimized by Gaussian software and molecular docking with T-cells (6bnk) and against coronavirus (6lu7) was studied using Auto Dock Software. Swiss ADME carries out another drug-like nature and pharmacokinetic properties of Schiff base ligand and its metal complexes.