A DFT study of infrared spectra and Monte Carlo predictions of the solvation shell of Praziquantel and β-cyclodextrin inclusion complex in liquid water

•Theoretical study of the inclusion complexes of PZQ and β-CD in liquid water.•The upper-wave number region does not presents IR contribution from PZQ.•It is showed an increase of water number in relation to the isolated PZQ.

In this paper, we report a theoretical study of the inclusion complexes of Praziquantel (PZQ) and β-cyclodextrin (β-CD) in liquid water. The starting geometry has been carried out by molecular mechanics simulations, and afterwards optimized in B3LYP level with a 6-311G(d) basis set. Monte Carlo simulations have been used to calculate the solvation shell of the PZQ/β-CD inclusion complexes. Moreover, the vibrational frequencies and the infrared intensities for the PZQ/β-CD complex were computed using the B3LYP method. It is demonstrated that this combined model can yield well-converged thermodynamic data even for a modest number of sample configurations, which makes the methodology particularly adequate for understanding the solute–solvent interaction used for generating the liquid structures of one solute surrounded by solvent molecules. The complex solvation shell showed an increase of the water molecule level in relation to the isolated PZQ molecule because of the hydrophilic effect of the CD molecule. The infrared spectra showed that the contribution that originated in the PZQ molecule was not predominant in the upper-wave number region in the drug/β-CD. The movement that purely originated in the PZQ molecule was localized in the absorption band, ranging from 1328 to 1688 cm− 1.

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