Synthesis and intensive characterization for novel Zn(II), Pd(II), Cr(III) and VO(II)-Schiff base complexes; DNA-interaction, DFT, drug-likeness and molecular docking studies

Abstract

A novel bioactive series was synthesized from Zn(II), Pd(II), Cr(III) and VO(II) ions with a new Schiff base derivative (HNP) [HNP = 1-(Pyrimidin-2-yliminomethyl)-naphthalen-2-ol]. The proposed structures were defined from elemental analysis, molar conductivity, magnetic moment, IR, 1H NMR, UV-Vis, and TGA. Based on analytical and spectroscopic data, suitable geometry has been suggested for all complexes. The HNP ligand acts as a tri-dentate via NNO donors towards the metal ions inside octahedral geometry with Cr(III), square pyramidal with VO(II), tetrahedral with Zn2+ and square planner with Pd2+ ion. The kinetic and thermodynamic parameters of complexes have been determined by using Coats-Redfern method and their values suggested that the activated complexes were more ordered. The binding efficiency of the investigated complexes with calf thymus DNA (ctDNA), was examined by using different methods and the binding feature was suggested to be electrostatic, intercalation, or replacement mode. Moreover, in-vitro antimicrobial and anticancer potency of the compounds were evaluated. The new complexes showed an effective impact on decreasing cell viability of breast carcinoma cells (MCF-7) in a concentration-dependent manner. In-vitro antioxidant activity of all compounds was investigated and the results showed appreciated free radical scavenging activity of Pd(II) complex. Furthermore, Molecular docking inspection has been carried out to explain the binding affinity of the tested compounds towards breast cancer cell-protein (PDB: 3hb5)