New bioactive titanium(IV) derivatives with their DFT, molecular docking, DNA/BSA interaction, antioxidant and in-vitro investigations

Abstract

A set of four new metallacyclic complexes titanium(IV) associated with Schiff bases (SBs) (1a- 1d) obtained by the specific reactions of β-diketones such as acetylacetone (acacH) and benzyl acetone (bzacH) and aminophenol derivatives while treating Ti(OPri)4 and these SBs individually in 1:2 stoichiometry under 8 h reflux condition in anhydrous benzene to afford as reddish powder (2a-2d). These products have been purified in repeated washings of dry n-hexane afterwards, subjected to characterization by suitable spectroscopic techniques (NMR, IR, UV–Vis and HRMS). These hexacoordinated complexes appeared as distorted octahedral geometry from computational data studies. The synthesized titanium(IV) complexes were screened for their antioxidant abilities where 2c and 2d exhibited remarkable activity as IC50 values. The DNA & BSA binding properties of the complexes (2a-2d) have also been investigated through electronic absorption and molecular docking analysis. The obtained results indicated clearly that the complexes got bound with DNA via groove binding mode according to the intrinsic binding constant values (Kb = 1.5 × 104 M−1 to 7.5 × 105 M−1). Derivative 2c was examined in-vitro on a panel of cancerous cell line − breast cancer and human colon cell lines MCF-7 to reflect IC50 results as 53.92 μg/mL and HT-29 33.43 μg/mL, respectively.