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)

Uddin, Mohammad Nasir; Amin, Md. Shaharier; Rahman, Md. Saifur; Khandaker, Sonia; Shumi, Wahhida; Rahman, Md. Atiar; Rahman, Sheikh Mahbubur

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.