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ISSN 1998-9539

Inclusion Complex Formation of β-Cyclodextrin with the Nonsteroidal Anti-inflammatory Drug Flufenamic Acid: Computational Study

Youghourta Belhocine,a,b@ Abdelaziz Bouhadiba,a,c Mohamed Rahim,a,c Leila Nouar,c Imene Djilani,c and Djamel Eddine Khatmic
aFaculty of technology, Department of Petrochemical and Process Engineering, University of 20 Août 1955 Skikda, Algeria
bLaboratory of Materials Chemistry, Campus Shaab Ersas, Faculty of Exact Sciences, University Constantine 1, Algeria
cLaboratory of Computational Chemistry and Nanostructures, Department of Material Sciences, Faculty of Mathematical, Informatics and Material Sciences, University of 08 Mai 1945 Guelma, Algeria
@Corresponding author E-mail:
DOI: 10.6060/mhc170829b
Macroheterocycles2018 11(2) 203-209


Structural study and thermodynamics of complexation between β-cyclodextrin (β-CD) and flufenamic acid (FFA) are explored by means of several quantum chemical methods. The different orientation modes of FFA in the cavity of β-CD are studied. PM3MM, ONIOM2 and DFT methods show that the complex FFA/β-CD in A orientation is found to be the most favorable energetically. The statistical thermodynamic calculations at 1 atm and 298.15 K reveal that the complexation process is exothermic and enthalpically driven. Finally, the calculated chemical shifts of free FFA and its complex at B3LYP/6-31G(d) level by employing the Gauge-Including Atomic Orbital (GIAO) method are in good agreement with NMR experimental data.


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