Application of molecular docking in elaborating molecular mechanisms and interactions of supramolecular cyclodextrin

Li, Tiancheng; Guo, Ranran; Zong, Qida; Ling, Guixia

doi:10.1016/j.carbpol.2021.118644

Cited by 84 publications

(39 citation statements)

References 133 publications

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“…Their hydrophobic conical cavity can selectively host, in a reversible way, a variety of apolar guests, otherwise poorly soluble in aqueous or polar solvents. Native CDs offer high biocompatibility and availability and a huge realm of opportunities in supramolecular chemistry, food and pharmaceutical industry, separation and extraction technologies (Alsbaiee et al, 2016;Armstrong et al, 1999;Brewster & Loftsson, 2007;Li et al, 2022;Loftsson & Brewster, 2010Szejtli, 1998;Tian et al, 2021;Uekama et al, 1998). However, despite their inherently amphiphilic nature, due to the hydrophilic -OH groups at the upper and lower rims, native CDs (especially β-CD) show limited solubility in common solvents, including water (Jozwiakowski & Connors, 1985;Sabadini et al, 2006).…”

Section: Introductionmentioning

confidence: 99%

Solubility and solvation features of native cyclodextrins in 1-ethyl-3-methylimidazolium acetate

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Pérez

et al. 2022

Carbohydrate Polymers

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Section: Introductionmentioning

confidence: 99%

Solubility and solvation features of native cyclodextrins in 1-ethyl-3-methylimidazolium acetate

Triolo

Celso

Pérez

et al. 2022

Carbohydrate Polymers

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“…Host–guest interactions had negative binding energies, suggesting that the formation of the inclusion compound involved a process that released energy and showed some stability . It had also been reported in the literature that the host–guest binding required lower energy to obtain stronger binding strength and stable molecular simulation models . The docking results displayed that PMT got into the cyclodextrin cavity from the large opening end of HPβCD, and PMT almost completely entered the cyclodextrin cavity.…”

Section: Resultsmentioning

confidence: 67%

Fabrication and Characterization of Antifungal Hydroxypropyl-β-Cyclodextrin/Pyrimethanil Inclusion Compound Nanofibers Based on Electrospinning

Gao

Feng

Sun

et al. 2022

J. Agric. Food Chem.

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Pyrimethanil (PMT) is an anilinopyrimidine bactericide with poor water solubility, which limits its applications. To improve the physical and chemical properties of PMT, hydroxypropyl-β-cyclodextrin/pyrimethanil inclusion compound nanofibers (HPβCD/PMT-IC-NFs) were fabricated via electrospinning. A variety of analytical techniques were used to confirm the formation of the inclusion compound. Scanning electron microscopy image displayed that HPβCD/PMT-IC-NF was homogeneous without particles. Thermogravimetric analysis indicated that the formation of the inclusion compound improved the thermostability of PMT. In addition, the phase solubility test illustrated that the inclusion compound formed by PMT and HPβCD had a stronger water solubility. The antifungal effect test exhibited that HPβCD/PMT-IC-NF had better antifungal properties. The release experiment confirmed that HPβCD/PMT-IC-NF had a sustained-release effect, and the release curve conformed to the first-order kinetic model equation. In short, the fabrication HPβCD/PMT-IC-NF inhibited improved solubility and thermostability of PMT, thus promoting the development of pesticide dosage form to water-based and low-pollution direction.

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“…Molecular docking is a widely used tool that aids to understand the geometries and interactions involved in the formation of inclusion complexes and often complements the experimental results [ 35 ]. From the simulation results presented in Table 2 we observe that all three CDs are predicted to be potential binders for the VTD.…”

Section: Resultsmentioning

confidence: 99%

Supramolecular Complexes of Plant Neurotoxin Veratridine with Cyclodextrins and Their Antidote-like Effect on Neuro-2a Cell Viability

et al. 2022

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Veratridine (VTD) is a plant neurotoxin that acts by blocking the voltage-gated sodium channels (VGSC) of cell membranes. Symptoms of VTD intoxication include intense nausea, hypotension, arrhythmia, and loss of consciousness. The treatment for the intoxication is mainly focused on treating the symptoms, meaning there is no specific antidote against VTD. In this pursuit, we were interested in studying the molecular interactions of VTD with cyclodextrins (CDs). CDs are supramolecular macrocycles with the ability to form host–guest inclusion complexes (ICs) inside their hydrophobic cavity. Since VTD is a lipid-soluble alkaloid, we hypothesized that it could form stable inclusion complexes with different types of CDs, resulting in changes to its physicochemical properties. In this investigation, we studied the interaction of VTD with β-CD, γ-CD and sulfobutyl ether β-CD (SBCD) by isothermal titration calorimetry (ITC) and nuclear magnetic resonance (NMR) spectroscopy. Docking and molecular dynamics studies confirmed the most stable configuration for the inclusion complexes. Finally, with an interest in understanding the effects of the VTD/CD molecular interactions, we performed cell-based assays (CBAs) on Neuro-2a cells. Our findings reveal that the use of different amounts of CDs has an antidote-like concentration-dependent effect on the cells, significantly increasing cell viability and thus opening opportunities for novel research on applications of CDs and VTD.

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Application of molecular docking in elaborating molecular mechanisms and interactions of supramolecular cyclodextrin

Cited by 84 publications

References 133 publications

Solubility and solvation features of native cyclodextrins in 1-ethyl-3-methylimidazolium acetate

Solubility and solvation features of native cyclodextrins in 1-ethyl-3-methylimidazolium acetate

Fabrication and Characterization of Antifungal Hydroxypropyl-β-Cyclodextrin/Pyrimethanil Inclusion Compound Nanofibers Based on Electrospinning

Supramolecular Complexes of Plant Neurotoxin Veratridine with Cyclodextrins and Their Antidote-like Effect on Neuro-2a Cell Viability

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