Work

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

Year: 2018

Type: article

Abstract: 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 298.15K 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.

Source: Macroheterocycles

DOI: 10.6060/mhc170829b

Authors: Youghourta Belhocine, Abdelaziz Bouhadiba, Mohamed Rahim, Leila Nouar, Imene Djilani, Djamel Eddine Khatmi

Institutions: University Frères Mentouri Constantine 1, University of Skikda, University of Guelma

Language: English

Topic: Supramolecular Chemistry and Complexes

Subfield: Organic Chemistry

Field: Chemistry

Domain: Physical Sciences

Open Access status: diamond

OpenAlex ID: W2802479296

FWCI: 0.614

Cites: 1

Cited by: 19

Related to: 10