Metadynamics supports molecular dynamics simulation-based binding affinities of eucalyptol and beta-cyclodextrin inclusion complexes
نویسندگان
چکیده
منابع مشابه
Identification of RNA-binding sites in artemin based on docking energy landscapes and molecular dynamics simulation
There are questions concerning the functions of artemin, an abundant stress protein found in Artemiaduring embryo development. It has been reported that artemin binds RNA at high temperatures in vitro, suggesting an RNA protective role. In this study, we investigated the possibility of the presence of RNA-bindingsites and their structural properties in artemin, using docking energy ...
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Silymarin is a hepatoprotective agent, having poor water solubility and oral absorption of about 23 - 47%, leading to low bioavailability of the drug. The aim of the present study is to improve the solubility and dissolution rate and in turn the hepatoprotective activity of the drug, by formulating its inclusion complex with beta (β)-cyclodextrin, using different methods. The phase solubility a...
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The stability of the molecular host-guest inclusion complexes of beta-cyclodextrin with benzoate and four different hydroxybenzoates is investigated. For the measurement of the binding constants an experimental method is devised that is based on affinity capillary electrophoresis (ACE) with indirect UV absorbance detection. We derive an explicit equation for effective mobilities in ACE experime...
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Ten molecularly diverse compounds, selected on the basis of the standard free energy of complexation with β-cyclodextrin, have been used as training set of molecular docking experiments. After the conformational search of each compound the Molecular Interaction Evaluation (MOLINE) program has been adopted to generate the inclusion geometries. The recognition process has been thermodynamically e...
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Because of participation in many aspects of human life, and due to oxidation-sensitive characteristics of dopamine (DA) and arachidonoyl dopamine (AA-DA), the necessity of biocompatible carrier to keep them against oxidation is of importance. In this work, we explored the putative binding sites of DA and AA-DA to -lactoglobulin (BLG) as potent carrier. Docking results identified the binding si...
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ژورنال
عنوان ژورنال: RSC Advances
سال: 2017
ISSN: 2046-2069
DOI: 10.1039/c7ra09387j