Spectroscopic, Structural, DFT and Molecular Docking Studies on Novel Cocrystal Salt Hydrate of Chromotropic Acid and Its Antibiofilm Activity

A novel organic cocrystal salt hydrate (CTPTH) of Chromotropic acid with 1,10-phenanthroline was successfully obtained using both traditional solution method and liquid-assisted grinding method, a green approach. The formation and characterization were done by Powder x-ray diffraction, Fourier-transform infrared spectroscopy, thermogravimetric analysis, and the structural confirmation by single crystal x-ray diffraction. The molecular properties were studied using density functional theory, B3LYP/def2-SVP including dispersion correction (D3) to calculate the HOMO and LUMO energies using Orca and Gaussian packages. The calculated geometric parameters were in good agreement with those of experimentally observed. The non-bonding interaction between the CTPTH and active site of the crystal structure of quorum-quenchingN-Acyl homoserine lactone lactonase (PDB: 2BR6) in bacterium was studied by molecular docking. The total energy of ligand interaction of CTPTH with the receptor is found to be - 42.78 kcal mol(-1). The Hirshfeld surfaces were mapped overd(norm)for the identification and quantification of robust synthons for a better understanding of the overall packing pattern of CTPTH. In addition, the antibiofilm efficacy of CTPTH against the pathogenic bacteriumPseudomonas aeruginosawas also determined.