Structural inspection for novel Pd(II), VO(II), Zn(II) and Cr(III)-azomethine metal chelates: DNA interaction, biological screening and theoretical treatments

An alternative sequence of bioactive series, using novel Schiffbase derivative (1-Quinolin-8-yliminomethyl-naphthalen-2-ol), was produced (HNQ). Elements analysis, molar conductivity, magnetic moment, IR, H-1 NMR, UV-Vis, and TGA were used to define the chemical forms. As a result, an appropriate geometry has been proposed for each complex. The HNQ ligand functions as a tri-dentate via NNO donors to the metal ions within octahedral geometry with Cr3+, square pyramidal with VO2+, tetrahedral with Zn2+, and square planner with Pd2+ ion. The Coats-Redfern approach was used to determine the kinetic and thermodynamic characteristics of complexes, and their values revealed the ordered state of active complexes. The binding effectiveness of the examined compounds with calf thymus DNA (ct-DNA) was analyzed using various methods, and the binding function was assumed to be electrostatic, intercalation, or replacement mode. Furthermore, the compounds' antibacterial and anticancer efficacy was tested in vitro. In a concentration-dependent way, the chemicals had a considerable influence on lowering cell viability of breast cancer cells (MCF-7). The antioxidant activity of the compounds was examined in vitro, and the results revealed that the ligand's activity was similar to that of the reference drug. This study was reinforced by different theoretical implementations. The geometry optimization process supported the manner of ligand-metal ion interaction. The stability of complexes was shined and the reduced polarity was recorded with HNQ, HNQPd and HNQVO, which is promising in biological applications. Biological simulation was performed using Pharmit link to search on drug-like compounds and to discover the extent of interaction with DNA-protein (1bna). In addition, MOE-docking was implemented to put a clear view about the interaction features between the compounds and 1bna protein. The simulation study reveals the priority of HNQ ligand towards the DNA and the negligible role of complexes, was expected. While, comparing in-vitro with in-silico results, this difference was noticed, which may suggest a presence of any unknown mechanism improves the behavior of complexes inside living-cells. (C) 2021 Elsevier B.V. All rights reserved.

Automated summary

An alternative sequence of bioactive series using novel Schiff base derivative was produced and analyzed for its chemical forms and binding effectiveness. The compounds showed significant impact on breast cancer cells and potential for biological applications. Simulation studies revealed the ligand's priority towards DNA and the minimal role of complexes, suggesting the presence of unknown mechanisms in vivo.