SCHIFF BASE COMPLEXES WITH2- CHLOROBENZALDEHYDE AND 1,3-DIAMINOPROPANOL:STRUCTURAL INSIGHTS, COMPUTATIONAL STUDIES AND MOLECULAR DOCKING AGAINST JN.1 RBD PROTEIN
Three metal-based compounds were prepared with a Schiff base (SB), obtained by interacting with2- chlorobenzaldehyde and 1,3-diaminopropanol. The structure [MLCl2] of the metal complexes was determinedbyusing UV–vis, FT-IR, TGA, and 1H & 13C NMR studies. The metal-to-ligand ratio is found to be 1:1 molar ratiointhe present compounds, as revealed by elemental analysis and spectroscopic data. Density functional theory (DFT) calculations were made to understand the bond length, bond parameters, bond angle and dihedral angles of thesestudied compounds. The MEP (molecular electrostatic potential) diagram for the compounds was studied to knowthe critical sites on the compounds for electrophilic attack. Moreover, the atomic charges were analysed to describethe physicochemical properties of these studied compounds. The docking study was performed against the PDBID: 8YZD (JN.1 RBD protein in complex with ACE2). As per the findings, these four coordinated metal complexesshowed greater binding affinity than the free ligand. The results of the study will help to develop potential inhibitorsagainst SARS-CoV-2 variants, after further in vitro and in vivo validation.
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