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Titanium (IV) complexes of some tetra-dentate symmetrical bis-Schiff bases of 1,6-hexanediamine: Synthesis, characterization, and in silico prediction of potential inhibitor against coronavirus (SARS-CoV-2) #MMPMID33173252
Appl Organomet Chem 2021[Jan]; 35 (1): e6067 PMID33173252show ga
Symmetrical bis-Schiff bases (LH (2)) have been synthesized by the condensation of 1,6-hexanediamine (hn) and carbonyl or dicarbonyl. One of the synthesized Schiff bases has been subjected to the molecular docking for the prediction of their potentiality against coronavirus (SARS-CoV-2). Molecular docking revealed that tested Schiff base possessed high binding affinity with the receptor protein of SARS CoV-2 compared with hydroxychloroquine (HCQ). The ADMET analysis showed that ligand is non-carcinogenic and less toxic than standard HCQ. Schiff bases acting as dibasic tetra-dentate ligands formed titanium (IV) complexes of the type [TiL(H(2)O)(2)Cl(2)] or [TiL(H(2)O)(2)]Cl(2) being coordinated through ONNO donor atoms. Ligands and complexes were characterized by the elemental analysis and physicochemical and spectroscopic data including FTIR, (1)H NMR, mass spectra, UV-Visible spectra, molar conductance, and magnetic measurement. Optimized structures obtained from quantum chemical calculations supported the formation of complexes. Antibacterial, antifungal, and anti-oxidant activity assessments have been studied for synthesized ligands and complexes.