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

• Published in: Inorganica Chimica Acta 2016-11, Vol.453, p.193-201
• Main Authors: Usman, Mohammad, Arjmand, Farukh, Ahmad, Musheer, Khan, Mohammad Shavez, Ahmad, Iqbal, Tabassum, Sartaj
• Format: Article
• Language: English
• Subjects: Antibiofilm activity; Binding; Biofilms; Cleavage; Coordination compounds; Copper; Copper compounds; Density functional theory; Deoxyribonucleic acid; DFT; DNA; E coli; Hirshfeld surface analyses; In vitro DNA binding; Mathematical analysis; Pathogens; pBR322 DNA cleavage; Plasmids; Quantitative analysis; Single crystal X-ray structure; Single crystals; X-ray diffraction
• ISSN: 0020-1693; 1873-3255
• DOI: 10.1016/j.ica.2016.08.011

DNA minor groove targeted Copper(II) complexes explored as an antibiofilm active agents against E. Coli 25922. [Display omitted] •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.