Antioxidant, and Anti-inflammatory Studies of Transition Metal Complexes Derived from Dibenzo[a,e]phenazine with DFT and Molecular Docking Investigation

Bhuvaneswari Marimuthu1 and Xavier Arulanatham2*

1,2*Research Department of Chemistry,
The Madura college, Madurai-625011, INDIA.


A novel series of Cu(II), Ni(II), Ru(III), VO(IV), and Ce(IV) complexes have been synthesized involving a potentially tetradentate Schiff base ligand, which was obtained by condensation of benzene-1,2-diamine with phenanthrene-9,10- dione. Physicochemical approaches such as UV-Vis, FT-IR, NMR, and Mass spectroscopy were used to determine the geometry of the complexes. DFT calculations at the B3LYP/6-31G(d) level were used to analyze the thermodynamic stability and biological accessibility of the complexes. A molecular docking analysis was also performed on 1BNA receptor. This protein receptor responded favorably to both the Schiff base ligand and metal complexes. All metal complexes have a significant potential to bind to CT-DNA via the intercalation mechanism. All the in vivo and in vitro screening studies showed that the complexes exhibit higher activities than the free Schiff base.

Keywords :Schiff base, DFT calculation, intercalation, Molecular docking, in vitro, in vivo.