Crystal growth, experimental, theoretical investigation and molecular docking study of ammonium p-toluenesulfonate

•Crystal growth and structural characterization of Ammonium p-Toluenesulfonate (AMPTS) were carried out.•The optimized geometry is computed and spectroscopic properties of AMPTS were examined.•Molecular Electrostatic Potential and HOMO–LUMO energy gap have been calculated.•Hirshfeld surface analysis and Non-Covalent Interaction (NCI) – Reduced density gradient were done.•Molecular docking of AMPTS against Feruloyl Esterase (FE) protein. Current study looked at theoretical and experimental studies of ammonium p-toluene sulfonate (AMPTS). The optimized structure was studied employing the density functional theory (DFT) approach and the basis set B3LYP/6–311 G (d,p). Strong agreement between Fourier Transform Raman and Fourier Transform Infrared data experimental findings has been demonstrated by DFT research. The computed UV–visible spectroscopic data and the previous published work on the titular material are found to be in line with each other. The charge transfer occurs in the AMPTS molecule, as evidenced by the computed energy gap of the HOMO-LUMO, DOS, and MEP surface. Our title molecule has an enhanced electrophilic character, as seen by the computed global chemical reactivity descriptors. The most important interactions, as determined by the Hirshfeld surface, are H…O/O…H, H…H, and C…H/H…C. Additionally, the presence of intermolecular interactions, such as hydrogen bonding interactions, was clearly shown by the non-covalent interaction via the reduced density gradient (NCI-RDG) research. In order to treat plant diseases, AMPTS ligand was molecularly docked with feruloyl esterase. [Display omitted]