A comparative analyses of bioactive Cu(II) complexes using Hirshfeld surface and density functional theory (DFT) methods: DNA binding studies, cleavage and antibiofilm activities

• Copper(II) complexes have been synthesized and characterized by single crystal X-ray analysis and other spectroscopic techniques.
• B3LYP/DFT calculations have been carried out to elucidate the tentative assignments of N-Cu-N/O-Cu-O/O-Cu-N and other significant vibrational modes.
• Hirshfeld surface analyses to explore H-bonding, C–H/π and Cu…H–C interactions.
• Copper complexes damaged pBR322 plasmid DNA by oxidative pathway via ROS species viz., O2−, 1O2 etc.
• Antibiofilm activity was evaluated against E. Coli 25922.

Two mononuclear Copper(II) complexes, [Cu(dip)2] (1) and [Cu(dimp)2] (2) have been synthesized and characterized thoroughly by various spectroscopic techniques and single crystal X-ray diffraction analysis. Dispersion corrected B3LYP/DFT calculations have been carried out to elucidate the tentative assignments of N-Cu-N/O-Cu-O/O-Cu-N and other significant vibrational modes. Additionally, quantitative analysis of intra and intermolecular non-covalent interactions were carried out using Hirshfeld surface calculations to explore H-bonding, C–H/π and Cu…H–C interactions. In vitro DNA binding studies of 1 and 2 were performed by employing optical spectroscopic techniques. The cleavage activity of 1 and 2 with pBR322 plasmid DNA was carried out by gel electrophoretic assay and it was observed that both 1 and 2 cleaved DNA by oxidative pathway via ROS species viz., O2−, 1O2 etc. Furthermore, antibiofilm activity of the complexes 1 and 2 was evaluated against E. Coli 25922 and it was found to interfere and inhibit the biofilm forming ability of E. Coli 25922.

DNA minor groove targeted Copper(II) complexes explored as an antibiofilm active agents against E. Coli 25922.Figure optionsDownload as PowerPoint slide