Crystal structure, spectroscopic characterization, molecular docking, in vitro antibacterial potential and theoretical investigations on creatininium hydrogen maleate (CRHM) single crystal

The main focus of this work is to synthesize creatininium hydrogen maleate (CRHM) single crystal by using slow evaporation technique and to analyze its antibacterial activity by means of molecular docking and invitro analysis. Single Crystal X-ray diffraction (SXRD) analysis reveals that the grown crystal crystallizes in orthorhombic structure with non centrosymmetric space group P2 1 2 1 2 1 and the optimized structural parameters explains the structural stability with N-H...O, C-H...O and O-H...O interactions. Hirshfeld surface analysis of grownup single crystal was performed to check and ensure the presence of intermolecular interactions that creates the molecule more stable. Natural Bond Orbital (NBO) analysis provides an efficient method for studying intermolecular and intramolecular hydrogen bonding, intermolecular charge transfer and delocalization of electron density. FTIR and Raman spectroscopy reveals the functional group associated with grown crystal along with absorption peaks and bands were studied and assigned in theoretical and experimental modes. The computed and experimental value of 1 H and 13 C NMR chemical shifts were performed. By TG/DTA analysis, it has been analyzed that the grown crystal is thermally stabile up to 165 degrees C. The mechanical strength of the grown crystal and work hardening coefficient is found to be 3 by using Vicker's microhardness test and confirms the soft nature that favors the bioactivity. The electronic transition of the materials were analyzed from UV- Visible absorbence spectrum it indicates that they exhibits good optical transparency in the UV-Visible and near IR region having lower cut-off wavelength of 310 nm and optical band gap of 3.9 eV. The green fluorescence nature of the synthesized material was analyzed by fluorescence spectral analysis. Frontier molecular orbital analysis has been carried out to explain the charge transfer within the molecule that enhances the antibacterial nature of the molecule and energy gap of the material was found to be 5.11 eV. Molecular electrostatic surface analysis revealed that positive potential is confined around the creatinine portion and negative region is scattered over the maleate portion exhibits an excellent ICT interactions exists within the lattice. The antibacterial activities of the compound have been screened by molecular docking. Moreover, the prepared compound is screened for its in vitro antibacterial activity against various types of bacteria, Escherichia coli, Pseudomonas aeruginosa, Serraitia marcescens, Bacillus cereus and Staphylococcus aureus . The results of these studies indicated that the title compound exhibit excellent antibacterial efficiency. (c) 2021 Elsevier B.V. All rights reserved.