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Inclusion Complex Formation of β-Cyclodextrin with the Nonsteroidal Anti-inflammatory Drug Flufenamic Acid: Computational Study
2018
Macroheterocycles
Preserved Fulltext
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
doi:10.6060/mhc170829b
fatcat:qhbodnvd5vc4bmz3ftjv5nxaci