Investigation on Cytotoxicity Against Lung Carcinoma Cell Line at New Metallacyclic Complexes of Titanium(IV) Incorporated With <i>β</i>‐Diketone and 4‐(1,4,5‐Triphenyl‐1H‐Imidazol‐2‐Yl) Benzene‐1,2‐Diol Derivatives

ABSTRACT A series of eight heteroleptic derivatives of titanium(IV) has been synthesized and characterized systematically employing physico‐chemical methods. Derivatives Ti 1 [(C 37 H 32 N 2 O 6 )Ti], Ti 2 [(C 38 H 34 N 2 O 6 )Ti], Ti 3 [(C 37 H 31 FN 2 O 6 )Ti], Ti 4 [(C 37 H 31 ClN 2 O 6 )Ti], Ti 5 [(C 37 H 31 BrN 2 O 6 )Ti], Ti 6 [(C 37 H 31 N 3 O 8 )Ti], Ti 7 [(C 38 H 34 N 2 O 7 )Ti], and Ti 8 [(C 38 H 31 F 3 N 2 O 6 )Ti] were developed by refluxing an anhydrous benzene solution of Ti(OPr i ) 4 , acetylacetone, and appropriate bidentate ligands (L 1 ‑L 8 ) in 1:2:1 stoichiometry. The electronic structure and properties of titanium(IV) complexes (Ti 1 ‑Ti 8 ) were studied by density functional theory (DFT). The UV–Visible method was used to determine the stability of derivatives at periodic intervals. Binding interactions of bovine serum albumin (BSA) and calf thymus DNA (CT‐DNA) with corresponding titanium(IV) complexes assessed by spectroscopic techniques such as UV–Visible absorption, fluorescence, and circular dichroism have established DNA intercalation and static quenching for BSA in an effective manner. The DNA and BSA docking investigations also revealed that derivatives Ti 1 ‐Ti 8 are well engaged with DNA via intercalative mode and favorably occupy the active site of the protein through hydrogen bonding. Furthermore, the cytotoxicity of the complexes Ti 1 ‑Ti 8 was assessed against A549 (lung carcinoma) cell lines by MTT (methylthiazolyldiphenyl‐tetrazolium) assay, and IC 50 values were found to be in the range from 16.77 to 75.60 μM. Derivatives Ti 4 , Ti 5 , and Ti 8 displayed significant apoptosis and induced cell cycle arrest in the G 1 phase in the A549 cell line.