Computational investigation of dimethoate and β-Cyclodextrin inclusion complex: molecular structures, intermolecular interactions and electronic analysis

Benaissa, Amina; Bouhadiba, Abdelaziz; Naili, Noura; Chekkal, Faiza; Khelfaoui, Malika; Bouras, Ibtissem; Karima, Mehri; Madjram, Mohamed Salah; Zouchoune, Bachir; Mogalli, Sulaiman; Malfi, Najran; Leila, Nouar; Fatiha, Madi

doi:10.21203/rs.3.rs-2372447/v1

Cited by 2 publications

(1 citation statement)

References 78 publications

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“…The PM7 calculations provide optimum conformations with the lowest energy configuration, indicating their high stability. The predicted complexation energy for the A and B models [49] for each optimized conformation is shown in Figure 4. can be concluded that the stability of the TCF@β-CD complex is higher for the B model compared to that of A one.…”

Section: Energetic and Structural Analysesmentioning

confidence: 99%

A proposed process for trichlorfon and β-cyclodextrinInclusion complexation by DFT investigation

Chekkal,

Naili,

Benaissa

et al. 2024

Struct Chem

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The current investigation uses the Density Functional Theory (DFT) with the M06-2X functional and 6-31G (d, p) basis set to examine the interaction between trichlorfon (TCF) and the cavity of βcyclodextrin (β-CD). The primary objective of our study is to gain an insight into the molecular characteristics of this interaction by analyzing quantum parameters such as the HOMO-LUMO gap, the HOMO and the LUMO. Two potential encapsulation modes, designated as A and B models, were identified for TCF. The thermodynamic assessments including complexation energies and alterations in enthalpy, entropy, and Gibbs free energy indicate a stable and advantageous encapsulation procedure. The Independent Gradient Model (IGMH) provides insights into the noncovalent interactions in developing the TCF@β-CD complex. The observed stability can be mainly attributed to a significant intermolecular hydrogen bond emphasized by the NBO and EDA and weak van der Waals forces. The results of our study indicate that β-CD as macrocycle has the potential to be a suitable trap for trichlorfon.

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Section: Energetic and Structural Analysesmentioning

confidence: 99%

A proposed process for trichlorfon and β-cyclodextrinInclusion complexation by DFT investigation

Chekkal,

Naili,

Benaissa

et al. 2024

Struct Chem

View full text Add to dashboard Cite

show abstract

A Proposed process for Trichlorfon and β-Cyclodextrin Inclusion complexation by DFT investigation

Chekkal,

Naili,

Benaissa

et al. 2023

Preprint

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The current investigation uses the Density Functional Theory (DFT) with the M06-2X functional and 6-31G (d, p) basis set to examine the interaction between trichlorfon (TCF) and the cavity of β-cyclodextrin (β-CD). The primary objective of our study is to gain an insight into the molecular characteristics of this interaction by analyzing quantum parameters such as the HOMO-LUMO gap, the HOMO and the LUMO. Two potential encapsulation modes, designated as A and B models, were identified for TCF. The thermodynamic assessments including complexation energies and alterations in enthalpy, entropy, and Gibbs free energy indicate a stable and advantageous encapsulation procedure. The Independent Gradient Model (IGMH) provides insights into the non-covalent interactions in developing the TCF@β-CD complex. The observed stability can be mainly attributed to a significant intermolecular hydrogen bond emphasized by the NBO and EDA and weak van der Waals forces. The results of our study indicate that β-CD as macrocycle has the potential to be a suitable trap for trichlorfon.

show abstract

Computational investigation of dimethoate and β-Cyclodextrin inclusion complex: molecular structures, intermolecular interactions and electronic analysis

Cited by 2 publications

References 78 publications

A proposed process for trichlorfon and β-cyclodextrinInclusion complexation by DFT investigation

A proposed process for trichlorfon and β-cyclodextrinInclusion complexation by DFT investigation

A Proposed process for Trichlorfon and β-Cyclodextrin Inclusion complexation by DFT investigation

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