Journal
JOURNAL OF MOLECULAR STRUCTURE
Volume 1227, Issue -, Pages -Publisher
ELSEVIER
DOI: 10.1016/j.molstruc.2020.129696
Keywords
Cyclodextrin; Chloroquine; DFT-calculations; Inclusion complex; Intermolecular hydrogen bond
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Funding
- Algerian Ministry of Higher Education and Scientific Research (MESRS) through the PRFU [B00L01UN210120190003]
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Inclusion complexes of chloroquine drug with alpha-cyclodextrin and beta-cyclodextrin have been studied using the B97-3c composite method, revealing a thermodynamically favorable process with stronger intermolecular hydrogen bonding stabilizing the inclusion of chloroquine with beta-CD.
Inclusion complexes of alpha-cyclodextrin (alpha-CD) and beta-cyclodextrin (beta-CD) with chloroquine drug (CQ) have been explored using the recently developed B97-3c composite method. Calculated complexation energies were negatively higher for both CQ@alpha-CD and CQ@alpha-CD complexes indicating a thermodynamically favorable process. The inclusion mode involves the partial encapsulation of the fused aromatic ring of chloroquine in alpha- and beta-CD cavities from the wider side, in agreement with proton NMR data. NCI-RDG, IGM and NBO analysis showed that weak Van der Waals intermolecular interactions and in particular strong intermolecular hydrogen bonding stabilize the inclusion of chloroquine that forms complex with beta-CD more favorably than with alpha-CD. (C) 2020 Elsevier B.V. All rights reserved.
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