© 2021 Elsevier B.V.Ketoprofen is one of the propionic acid class of nonsteroidal anti-inflammatory drugs (NSAIDs). In the present study, the effects of three different solvents (DMSO, benzene and methanol) and gas phase on the geometrical, thermodynamic parameters and infrared spectra analyses of the ketoprofen have been investigated using the DFT/B3LYP with 6–31 G basis set. The recorded FT-IR spectra of ketoprofen are in agreement with the theoretical results. Also, the thermodynamic properties for different temperatures have been investigated in gas phase. The intra- and inter-molecular interactions have been determined by using the Hirshfeld surface and Reduced Density Gradient (RDG) analyses. Molecular docking studies have been performed to determine ketoprofen binding to human serum albumin (HSA).