The analyses of solvent effects on infrared spectra and thermodynamic parameters, Hirshfeld surface, reduced density gradient and molecular docking of ketoprofen as a member of nonsteroidal anti-inflammatory drugs

Isik I. B., TEKİN N., Sagdinc S.

Journal of Molecular Structure, vol.1250, 2022 (SCI-Expanded) identifier identifier

  • Publication Type: Article / Article
  • Volume: 1250
  • Publication Date: 2022
  • Doi Number: 10.1016/j.molstruc.2021.131861
  • Journal Name: Journal of Molecular Structure
  • Journal Indexes: Science Citation Index Expanded (SCI-EXPANDED), Scopus, Academic Search Premier, Chimica, Compendex, INSPEC
  • Keywords: Ketoprofen, Dft, Hirshfeld surface analysis, Rdg analysis, Vibrational analysis, Molecular Docking Analysis, FT-RAMAN, NONCOVALENT INTERACTIONS, VIBRATIONAL-SPECTRA, DFT CALCULATIONS, FRONTAL ANALYSIS, PROTEIN-BINDING, SERUM-ALBUMIN, IR
  • Kocaeli University Affiliated: Yes

Abstract

© 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).