Titanium (IV) μ-Oxo Complex Supported by Phenoxyimine Ligand: Synthesis, Crystal Structure Characterisation, DFT and 
Molecular Docking Studies

Vinodkumar   P.   Sajjan; Prabhuodeyara   M.   Gurubasavaraj; Vikram      Pujari; Sanjeev   R.   Inamdar; Nobendu      Mukerjee

doi:10.2174/1570180820666230714141927

Abstract

Background: Most of the transition elements in the 3d series (first row transition metals) have been discovered to be extremely significant and practical in biological systems. Naturally, many of the enzymes that are present in the human body system act as catalysts for biological processes and are made of coordination compounds or complexes.

Objective: The complex has been characterised by various spectroscopic and analytic techniques. A suitable crystal analysed by X-ray diffraction establishes the formation of a stable binuclear μ-oxo-complex with a hexacoordinate titanium centre.

Methods: A new crystalline complex [Ti{La}] has been synthesised in the reaction of titanium butoxide with a phenoxyimine ligand in a 1:1 stoichiometry in toluene at room temperature under a nitrogen atmosphere. The newly synthesised Ti complex has undergone density functional theory and docking study.

Results: The crystal shows a monoclinic system with space group C 1 2/c 1. X-ray crystal structure analysis reveals that this complex has a rhomboidal Ti-O-Ti core and exhibits a C₂ symmetric conformation with distorted octahedral geometry. Density Functional Theory (DFT) calculations giving insights into the frontier orbitals and mulliken charge analysis, which showed good correlation with the experimental findings. Additionally, in silico molecular docking of ligand and complex was carried out against the HER2 inhibitor kinase.

Conclusion: This complex exhibits a higher binding energy of ΔGb = -19.7 kcal/mol with the active pocket of HER2 (PDB:7JXH) than the ligand ΔGb = -8.5 kcal/mol.

Keywords: Titanium complex, phenoxyimine ligand, DFT calculation, docking study, crystalline complex, X-ray.

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DOI https://dx.doi.org/10.2174/1570180820666230714141927	Print ISSN 1570-1808
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Titanium (IV) μ-Oxo Complex Supported by Phenoxyimine Ligand: Synthesis, Crystal Structure Characterisation, DFT and Molecular Docking Studies

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