ArticleBeilstein journal of organic chemistry2012
Theoretical study on β-cyclodextrin inclusion complexes with propiconazole and protonated propiconazole.
Article in Beilstein journal of organic chemistry, 2012. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 10 papers.
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Who cites it
10 citing papers in PubMed.
- Article
- The Effect of Alkali Iodide Salts in the Inclusion Process of Phenolphthalein in β-Cyclodextrin: A Spectroscopic and Theoretical Study.Molecules (Basel, Switzerland) · 2023Article
- Improving Lurasidone Hydrochloride's Solubility and Stability by Higher-Order Complex Formation with Hydroxypropyl-β-cyclodextrin.Pharmaceutics · 2023Article
- In Search of Preferential Macrocyclic Hosts for Sulfur Mustard Sensing and Recognition: A Computational Investigation through the New Composite Method rNanomaterials (Basel, Switzerland) · 2022Article
- New Antifungal Compound: Impact of Cosolvency, Micellization and Complexation on Solubility and Permeability Processes.Pharmaceutics · 2021Article
- Theoretical Modeling of Long-Time Drug Release from Nitrosalicyl-Imine-Chitosan Hydrogels through Multifractal Logistic Type Laws.Computational and mathematical methods in medicine · 2019Article
- Article
- Species distribution and susceptibility profile to fluconazole, voriconazole and MXP-4509 of 551 clinical yeast isolates from a Romanian multi-centre study.European journal of clinical microbiology & infectious diseases : official publication of the European Society of Clinical Microbiology · 2015Article
- Host-guest complexes of calix[4]tubes--prediction of ion selectivity by quantum chemical calculations VI.Journal of molecular modeling · 2014Article
- Host-guest complexes of mixed glycol-bipyridine cryptands: prediction of ion selectivity by quantum chemical calculations, part V.Beilstein journal of organic chemistry · 2013Article
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Authors and funding
6 authors.
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Abstract
The synthesis of the β-cyclodextrin/propiconazole nitrate inclusion complex and the advantages of the encapsulation of this drug were recently reported, but the experimental data only partially revealed the structure of the supramolecular complex due to the limitations in understanding the intermolecular association mechanism. The present work describes the equilibrium molecular geometries of β-cyclodextrin/propiconazole and β-cyclodextrin/protonated propiconazole, established by the AM1 and PM3 semi-empirical methods. The affinity between different parts of the guest molecule and the cyclodextrin cavity was studied considering that propiconazole possesses three residues able to be included into the host cavity through primary or secondary hydroxyl rims. The results have revealed that the most stable complex is formed when the azole residue of the propiconazole enters the cavity of the cyclodextrin through the narrow hydroxyl's rim.
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