Complex forming behaviour of &lt;em&gt;α&lt;/em&gt;, &lt;em&gt;β&lt;/em&gt; and &lt;em&gt;γ&lt;/em&gt;-cyclodextrins with varying size probe particles &lt;em&gt;in silico&lt;/em&gt;

Nelumdeniya, N. R. M.; Ranatunga, R. J. K. U.

doi:10.4038/cjs.v50i5.7922

Cited by 2 publications

(2 citation statements)

References 31 publications

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“…Cyclodextrins (CDs) are a class of natural cyclic oligosaccharides that are widely recognized as host molecules [14][15][16], made up of 6-12 glucopyranose units linked by α-(1,4) linkages. The three common cyclodextrins are α-cyclodextrin (α-CD), β-cyclodextrin (β-CD), and γ-cyclodextrin (γ-CD), composed of six, seven, and eight glucopyranose units, respectively [17]. CDs have truncated cone-like structures with a hydrophobic interior cavity and a hydrophilic exterior surface [18,19].…”

Section: Introductionmentioning

confidence: 99%

DFT Investigation on the Complexation of β-Cyclodextrin and Hydroxypropyl-β-Cyclodextrin as Recognition Hosts with Trichloroethylene

Benmerabet,

Bouhadiba,

Belhocine

et al. 2023

Atoms

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In this investigation, the potential use of native β-cyclodextrin (β-CD) and hydroxypropyl-β-cyclodextrin (HP-β-CD) as encapsulating agents for trichloroethylene (TCE) was assessed. Various quantum chemical parameters, including HOMO, LUMO, and HOMO–LUMO gap, were calculated. The docking process was examined by considering different initial configurations. The complexation energies were calculated at the molecular level using DFT/BLYP-D4 and PBEh-3c calculations to gain insight into TCE encapsulation within the β-CD and HP-β-CD cavities. We used the independent gradient model (IGM) and extended charge decomposition analysis (ECDA) approaches to examine non-covalent interactions and charge transfer within TCE@β-CD and TCE@HP-β-CD complexes. The calculated thermodynamic data and complexation energies exhibited negative values for both considered complexes, indicating a favorable complexation process. Weak Van der Waals intermolecular interactions were the main driving forces in stabilizing the formed complex. Additionally, Monte Carlo simulations were conducted for a better understanding of the inclusion process. Our results provide evidence for the use of β-CD and HP-β-CD as suitable macrocyclic hosts for complexing trichloroethylene.

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Section: Introductionmentioning

confidence: 99%

DFT Investigation on the Complexation of β-Cyclodextrin and Hydroxypropyl-β-Cyclodextrin as Recognition Hosts with Trichloroethylene

Benmerabet,

Bouhadiba,

Belhocine

et al. 2023

Atoms

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“…CDs are considered as semi-natural products synthesized by simple enzymatic conversion of starch and containing six to twelve glucopyranose units [14][15][16]; they possess a hydrophilic peripheral surface and hydrophobic interior cavity with an overall truncated cone shape [17,18]. α-, β-, and γcyclodextrins, composed, respectively, of six, seven, and eight glucopyranose units, represent the three mains common cyclodextrins [19].…”

Section: Introductionmentioning

confidence: 99%

A DFT-D4 investigation of the complexation phenomenon between pentachlorophenol and β-cyclodextrin

Kabouche

Belhocine²,

Benlecheb

et al. 2023

Chim.Tech.Acta

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Density functional theory (DFT) calculations based on the BLYP-D4 and PBEh-3c composite methods were performed for investigating the encapsulation mode of pentachlorophenol (PCP) inside the cavity of β-cyclodextrin (β-CD). Different quantum chemical parameters such as HOMO, LUMO, and HOMO–LUMO gap were calculated. Complexation energies were computed at the molecular level to provide insight into the inclusion of PCP inside the β-CD cavity. The Independent gradient model (IGM) approach was applied to characterize the non-covalent interactions that occurred during the complex (PCP@β-CD) formation. Two modes of inclusion were considered in this work (modes A and B). Calculated complexation energies as well as the changes in enthalpy, entropy, and free Gibbs energy exhibit negative values for both modes A and B, indicating a thermodynamically favorable process. Weak Van der Waals interactions and one strong intermolecular hydrogen bond act as the main driving forces behind the stabilization of the formed most stable complex. This study was carried out to explore the potential use of the β-CD as a host macrocycle for sensing and capturing pentachlorophenol.

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Complex forming behaviour of <em>α</em>, <em>β</em> and <em>γ</em>-cyclodextrins with varying size probe particles <em>in silico</em>

Cited by 2 publications

References 31 publications

DFT Investigation on the Complexation of β-Cyclodextrin and Hydroxypropyl-β-Cyclodextrin as Recognition Hosts with Trichloroethylene

DFT Investigation on the Complexation of β-Cyclodextrin and Hydroxypropyl-β-Cyclodextrin as Recognition Hosts with Trichloroethylene

A DFT-D4 investigation of the complexation phenomenon between pentachlorophenol and β-cyclodextrin

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