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

Abstract

A new crystalline complex [Ti{La}] has been synthesized 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 complex has been characterized 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. 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 using B3LYP with the basis set of 6-31+G have been performed on the activated species, 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 HER2 inhibitor kinase. The complex exhibits high binding energy of ΔGb = -19.7 kcal/mol with the active pocket of HER2 (PDB:7JXH) than the ligand ΔGb = -8.5 kcal/mol.

Exploring the effectiveness of flavone derivatives for treating liver diseases: Utilizing DFT, molecular docking, and molecular dynamics techniques

“…A recent study carried out by Sajjan et al. showed HER2 (PDB: 7JXH ) binding affinity to be −8.5 kcal mol −1 ), which is less than our obtained value [90] , [91] , [92] , [93] , [94] , [95] .…”

“…Nrf2 (PDB:1 × 2 J) showed a range of values within −8.1 to −9.9 kcal mol −1 . The values obtained for all flavonoids for Nrf2 (PDB:1 × 2 J) were similar to those obtained for the complex compound with DHPA by Cai and his team [90] , [91] , [92] and the results are given in Table 5 . Researchers can optimize compounds and develop safe and effective therapeutic agents by combining computational and experimental methods.…”

“…Compounds that serve as membrane integrity agonists or contribute to membrane stabilization can avert apoptosis, metabolic complications, and nonalcoholic fatty acid disease. Recent research has identified the targeting of mitochondrial membrane permeability as a promising pharmacological approach for liver diseases, including fatty acid liver disease and cardiovascular disorders [90] , [91] , [92] . Besides these attributes, an effective drug should have anticarcinogenic and antioxidant properties to neutralize radical formation and aid chemotherapy.…”

“…Besides these attributes, an effective drug should have anticarcinogenic and antioxidant properties to neutralize radical formation and aid chemotherapy. Flavonoids, especially those containing ortho-dihydroxy groups on the C ring of flavones, have shown significant effectiveness in scavenging radicals, making them crucial for antioxidant and anticancer properties [92 , 93] . In conclusion, compounds that stabilize cell membranes or function as membrane integrity agonists are essential for cell survival, and those with antioxidant and anticancer properties can be beneficial supplements to chemotherapy [92] .…”

“…Undoubtedly, (PDB: 1P60 ) has a higher fluctuation and a steep increase at ∼45,000 ps, while (PDB:1 × 2 J) has no steep increase in fluctuation. This means that both proteins have different coordinates and different structural conformations, indicating differences in stability [92] , [93] , [94] .

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