Investigations on the growth and antibacterial behaviour of bioactive creatininium hydrogen bromide (CRBr) single crystal

Abstract

The major aim is to synthesize a creatininium hydrogen bromide (CRBr) single crystal through a slow evaporation technique, and its antibacterial activity. According to Single Crystal X-ray Diffraction (SXRD) analysis, the generated crystal belongs to monoclinic structure and centrosymmetric space group P21/n. The optimized structural parameters explain the structural stability with NH…O, CH…O, and OH…O interactions. To verify the existence of intermolecular interactions, Hirshfeld surface analysis of a grown-up single crystal was carried out and that shows the stable nature of the molecule. Intermolecular and intramolecular hydrogen bonding, intermolecular charge transfer and delocalization of electron density can all be studied effectively by Natural Bond Orbital (NBO) analysis. In addition to examining the functional groups, the vibrational analysis gives the absorption peaks and bands associated with the formed crystal. The generated crystal has thermal stability up to 200 °C according to TG/DTA analysis. The material's electronic transition was determined by analyzing the UV–visible absorbance spectrum, showing an optical band gap of 4.2 eV and a lower cut-off wavelength of 265 nm. The charge transfer within the molecule has been elucidated using frontier molecular orbital analysis that shows its antibacterial properties. Molecular electrostatic surface analysis shows that excellent ICT interactions exist in the crystal lattice, where the positive potential is scattered throughout the creatinine portion and the negative region is dispersed on the bromine atom. Molecular docking has been used to examine the compound's antibacterial properties. In addition, the generated compound is tested for its in vitro antibacterial activity against several bacterial strains, including Escherichia coli, Pseudomonas aeruginosa, Serratia marcescens, Bacillus cereus, and Staphylococcus aureus. The above findings demonstrated the remarkable antibacterial effectiveness of the compound under study.

Keywords

• Crystal growth
• Hirshfeld
• Computational technique
• FTIR
• Molecular docking