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ISSN 1998-9539

Molecular DFT Investigation on the Inclusion Complexation of Benzo[a]pyrene with Cyclodextrin

Nadia Mesri,a,b@ Youghourta Belhocine,c Nabil Messikh,c Adlane Sayede,d and Benali Mouffoka

aLaboratoire Synthèse de l’Information Environnementale (LSIE), Faculté des Sciences Exactes, Université Djillali Liabès, 22000 Sidi Bel-Abbès, Algeria.

bDépartement du TC Sciences et Techniques, Faculté des Sciences et Technologie, Université Mustapha Stambouli, 29000 Mascara, Algeria

cDepartment of Petrochemical and Process Engineering, Faculty of Technology, 20 August 1955 University of Skikda, 21000 Skikda, Algeria

dUMR 8181 Unité de Catalyse et de Chimie du Solide (UCCS), France

@Corresponding author E-mail:,


DOI: 10.6060/mhc210337m

Macroheterocycles 2021 14(2) 164-170


The complexation process between benzo[a]pyrene (BaP) and γ-cyclodextrin (γ-CD) was computationally studied using DFT methodology. Several initial configurations of the interaction of BaP with γ-CD were explored to determine the most stable inclusion complex. According to the calculated complexation energies, the BaP/γ-CD complex is found to be the most favorable energetically when the BaP guest is totally entrapped into γ-CD cavity. The inclusion process involving the encapsulation of two guests BaP in the cavity of γ-CD is also thermodynamically favored. Van der Waals interactions play a determinant role in stabilizing BaP/γ-CD and 2BaP/γ-CD complexes.

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