In vitro drug interaction of levocetirizine and diclofenac: Theoretical and spectroscopic studies

Spectrochim Acta A Mol Biomol Spectrosc. 2017 Jun 15:181:239-248. doi: 10.1016/j.saa.2017.03.043. Epub 2017 Mar 20.


Levocetirizine dihydrochloride is known to interact with some anti-inflammatory drugs. We report here a comprehensive integrated theoretical and experimental study for the in vitro drug interaction between levocetirizine dihydrochloride (LEV) and diclofenac sodium (DIC). The interaction of the two drugs was confirmed by the molecular ion peak obtained from the mass spectrum of the product. Moreover, FTIR and 1HNMR spectra of the individual drugs and their interaction product were inspected to allocate the possible sites of interaction. In addition, quantum mechanical DFT calculations were performed to search for the interaction sites and to verify the types of interactions deduced from the spectroscopic studies such as charge-transfer and non-bonding π-π interactions. It was found that the studied drugs interact with each other in aqueous solution via four types of interactions, namely, ion-pair formation, three weak hydrogen bonds, non-bonding π-π interactions and charge-transfer from DIC to LEV.

Keywords: Charge–transfer; DFT; Diclofenac; Drug interaction; Hydrogen bond; Levocetirizine.

MeSH terms

  • Cetirizine / analysis
  • Cetirizine / chemistry*
  • Diclofenac / analysis
  • Diclofenac / chemistry*
  • Hydrogen Bonding
  • Models, Molecular
  • Spectrum Analysis


  • Diclofenac
  • levocetirizine
  • Cetirizine