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

IF 2.1 4区 化学 Q3 CHEMISTRY, MULTIDISCIPLINARY Structural Chemistry Pub Date : 2024-02-27 DOI:10.1007/s11224-024-02300-w
Faiza Chekkal, Noura Naili, Amina Benaissa, Mohamed Amine Zerizer, Bachir Zouchoune, Nawel Redjem
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Abstract

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.

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通过 DFT 研究提出的敌百虫与 β-环糊精络合过程
本研究采用密度泛函理论(DFT)的 M06-2X 函数和 6-31G (d, p) 基集,考察了敌百虫(TCF)与β-环糊精(β-CD)空腔之间的相互作用。我们研究的主要目的是通过分析 HOMO-LUMO 间隙、HOMO 和 LUMO 等量子参数,深入了解这种相互作用的分子特征。为 TCF 确定了两种潜在的封装模式,分别称为 A 和 B 模式。热力学评估(包括络合能以及焓、熵和吉布斯自由能的变化)表明,封装过程稳定而有利。独立梯度模型(IGMH)深入揭示了 TCF@β-CD 复合物形成过程中的非共价相互作用。观察到的稳定性主要归功于 NBO 和 EDA 所强调的分子间氢键以及微弱的范德华力。我们的研究结果表明,作为大环的β-CD具有成为敌百虫捕获剂的潜力。
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来源期刊
Structural Chemistry
Structural Chemistry 化学-化学综合
CiteScore
3.80
自引率
11.80%
发文量
227
审稿时长
3.7 months
期刊介绍: Structural Chemistry is an international forum for the publication of peer-reviewed original research papers that cover the condensed and gaseous states of matter and involve numerous techniques for the determination of structure and energetics, their results, and the conclusions derived from these studies. The journal overcomes the unnatural separation in the current literature among the areas of structure determination, energetics, and applications, as well as builds a bridge to other chemical disciplines. Ist comprehensive coverage encompasses broad discussion of results, observation of relationships among various properties, and the description and application of structure and energy information in all domains of chemistry. We welcome the broadest range of accounts of research in structural chemistry involving the discussion of methodologies and structures,experimental, theoretical, and computational, and their combinations. We encourage discussions of structural information collected for their chemicaland biological significance.
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