Synthesis Characterization and Computational studies of Schiff bases from Salicylaldehyde and its derivatives with their metal complexes

Abstract

The thesis focused on drug discovery against coronavirus and activation of T-cells to newlineimprove immune system using computational methods to Salicylaldehyde and its derivatives with 4-aminoantipyrine based Schiff bases and their metal complexes. The synthesized new Schiff bases are (Z)-4-((2-hydroxybenzylidene)amino)-1,5-dimethyl-2-phenyl-1,2-dihydro-3Hpyrazol- 3-one (SAP), (Z)-4-((2-hydroxy-3-methoxybenzylidene)amino)-1,5-dimethyl-2-phenyl-1,2-dihydro-3H-pyrazol-3-one (OVAP), (Z)-4-((5-chloro-2-hydroxybenzylidene)amino)-1,5- newlinedimethyl-2-phenyl-1,2-dihydro-3H-pyrazol-3-one (SAPCl), and (Z)-4-((5-bromo-2-hydroxy newlinebenzylidene)amino)-1,5-dimethyl-2-phenyl-1,2-dihydro-3H-pyrazol-3-one (SAPBr). The Schiff newlinebase metal complexes are synthesized from CuCl2(PPh3)2, CoCl2(PPh3)2, and NiCl2(PPh3)2 with Schiff bases. newlineThe elemental analysis (CHN), FT-IR, 1H NMR, 13C NMR, 31P NMR, GC-MS, LC-MS,and ESR spectral techniques confirm the structures of synthesized Schiff bases and their metal newlinecomplexes. The density functional theory (DFT) of the Schiff bases and their metal complexes were calculated and optimized the structure using Gaussian software. The simulated IR and NMR results are compared with their experimental results. The molecular docking studies are carried out for optimized structures of reported Schiff newlinebases and their metal complexes against COVID-19 and activating the T-cell by utilizing AutoDock software. The molecular docking was studied against COVID-19, and activation of T-cells was done by coronavirus main protease (6LU7) and the TCR-MHC-like molecule (6BNK). newlineThe reported Schiff bases and their metal complexes are further computationally involved in studying the absorption, distribution, metabolism, and elimination (ADME), which can be proposed by SwissADME software.