1289 96 17196 4 61233 document 17196 DataRepository CAGE.zip application/zip a2e5dd12cf9dcc6f56ee6bcc6719d2b6 MD5 14151276 2023-06-16 14:16:15 https://researchdata.bath.ac.uk/1289/1/DataRepository%20CAGE.zip 1289 1 1 application/zip other Dataset for "Interactions of Choline and Geranate (CAGE) and Choline Octanoate (CAOT) Deep Eutectic Solvents with Lipid Bilayers" en public cc_by

DataRepository CAGE.zip

data 17197 3 61313 document 17197 README.txt text/plain 9dee07c92ca5b7c871c97ab2f5dfbf00 MD5 1429 2023-06-19 11:10:18 https://researchdata.bath.ac.uk/1289/2/README.txt 1289 2 2 text/plain other Index for the the dataset. en public cc_by

README.txt

documentation 17198 1 61316 document 17198 indexcodes.txt text/plain f3f499ef78c3d48ec8bf2296c096d7f3 MD5 554 2023-06-19 11:20:41 https://researchdata.bath.ac.uk/1289/3/indexcodes.txt 1289 3 3 text/plain other Generate index codes conversion from other to indexcodes en public

indexcodes.txt

http://eprints.org/relation/isVersionOf https://researchdata.bath.ac.uk/id/document/17197 http://eprints.org/relation/isVolatileVersionOf https://researchdata.bath.ac.uk/id/document/17197 http://eprints.org/relation/isIndexCodesVersionOf https://researchdata.bath.ac.uk/id/document/17197 archive 10141 disk0/00/00/12/89 2023-10-03 09:28:25 2024-07-18 12:32:07 2023-10-03 09:28:25 data_collection show Neville George G.M.Neville@bath.ac.uk 0000-0001-5522-2872 University of Bath TRUE Dobre Ana-Maria ana-maria.dobre15@imperial.ac.uk Imperial College London FALSE Smith Gavin gavin.smith21@imperial.ac.uk Imperial College London FALSE Micciulla Samantha samantha.micciulla@univ-grenoble-alpes.fr Institut Laue-Langevin FALSE Brooks Nick n.brooks@imperial.ac.uk Imperial College London FALSE Arnold Thomas tom.arnold@esss.se 0000-0001-7196-7831 European Spallation Source; Diamond Light Source; University of Bath; Rutherford Appleton Laboratory; ISIS Neutron and Muon Source FALSE Welton Tom t.welton@imperial.ac.uk 0000-0002-1750-1683 Imperial College London FALSE Edler Karen K.Edler@bath.ac.uk 0000-0001-5822-0127 University of Bath FALSE BY0040 BY0050 GE0020 dept_chem deep eutectic solvents, ionic liquids, lipid bilayers, neutron reflectivity, neutron scattering, transdermal delivery Details of the data and labelling is available in the README.txt file. Deep eutectic solvents (DES) and ionic liquids (ILs) are often amphiphilic and interact with phospholipid membranes. Mixtures between choline and gernanic acid, coined 'CAGE', have been found to facilitate the transdermal delivery of larger pharmaceuticals, such as insulin. However, little is known about its mechanism of activity. The purpose for obtaining this data was to characterise aqueous suspensions of choline and germanic acid (CAGE) and choline and octanoic acid (CAOT) and compare their interactions with solid-supported lipid bilayers and vesicle layers. Particularly, dynamic light scattering (DLS) and quartz crystal microbalance with dissipation (QCM-D) measurements were used alongside neutron reflectivity (NR) to evaluate any structure-function relationships contributing to the DES behaviour, aiming towards the rational design of neoteric solvents for transdermal delivery. 2023-10-02 University of Bath public RightsHolder University of Bath Engineering and Physical Sciences Research Council https://doi.org/10.13039/501100000266 EP/L016354/1 EPSRC Centre for Doctoral Training in Sustainable Chemical Technologies GlaxoSmithKline Biologicals https://doi.org/10.13039/100020955 NIHR Health Protection Research Unit in Chemical and Radiation Threats and Hazards NIHR-INF-1654 cent_sus_tech Both 1:1 (IL) and 1:2 (DES) mixtures between choline (Ch) and geranic acid (GA) or octanoic acid (OA) were synthesised using hydrogenated and deuterated species for neutron reflectivity (NR) experiments. The structure of the mixtures were first characterised by dynamic light scattering (DLS), before their behaviour with lipidic phases was assessed by quartz-crystal microbalance with dissipation (QCM-D) measurements alongside NR. IL/DES preparation: Briefly, either geranic acid or octanoic acid were dissolved in ethanol and added dropwise to a solution of d9-choline hydroxide or choline bicarbonate in water, as appropriate. This was stirred for 2 h before excess solvent was removed under reduced pressure. Resultant viscous liquids were dried under vacuum for 24 h before use. SUV preparation: SUVs were prepared from a thin-film technique where DMPC was initial dissolved in chloroform (1 mg ml-1) and rotary dried under N2 (g). The resulting film was swelled with 2 ml of water heated to 35 oC and vortexed to create a suspension. Whilst the mixture was still warm, suspensions were bath sonicated to clarity indicating the formation of SUVs (~20-100 nm) that do not scatter light. Supported Vesicle Layer (SVL) preparation: DMPC SUVs were incubated with Au-coated substrates for 30 minutes before rinsing with clean solvent. Supported Lipid Bilayer (SLB) preparation: SLBs were prepared by SUV collapse. Prior to use, SUV suspensions were centrifuged for 15 mins (16,000 x g) to remove any multi-lamellar vesicles. Separately, an aqueous CaCl2 solution (1 mM) was prepared and used to dilute the vesicles to 0.3 mg ml-1. This solution was then injected over SiO2-coated substrates (0.5 ml min-1, 30 mins), before rinsing with clean solvent. Beamline data from the FIGARO specular NR instrument is available separately from Institut Laue-Langevin. 1H NMR: Spectra were analysed using Mestrelab MNova 11.0 software where spectra were baseline corrected to allow integration of peak area. QCM-D: Before the relevant injection point, a stable baseline was chosen as the zero reference and the frequency and dissipation data relativised accordingly. Mass deposition was calculated using the Sauerbrey equation. A sensitivity of 17.7 ng Hz-1 cm-2 was used for 5 MHz chips (SiO2-coated) and 4.4 ng Hz-1 cm-2 for 10 MHz (Au-coated) was used. DFT Calculations: To estimate molecular volume, DFT calculations of 1:2 CAGE, 1:2 CAOT and their constituent parts were performed using Gaussian 16. All structures were visualised and checked using frequency analysis. DLS: DLS was conducted using a Malvern Zetasizer Nanoseries and plastic cuvettes. Measurements were taken using backscattering and a wavelength of 663 nm. For each sample five sets of measurements were taken, consisting of at least 12 runs each. QCM-D: Measurements were conducted using an OpenQCM Q-1 sensor module with either SiO2-coated (5 MHz) or Au-coated (10 MHz) quartz chips (13.9 mm diameter). Chips were rinsed with ethanol, acetone and water before cleaning under UV/ozone for 15 mins. These were then sealed in flow cells and calibrated in air before incubation with clean solvents. Once a stable baseline occurred, experimental protocols were commenced. NR: Experiments were conducted at the Institut Laue-Langevin (ILL), France, on the FIGARO specular neutron reflectivity beamline. Before use, Si blocks (8 x 5 cm; 3 Å roughness) were cleaned under UV/ozone for 15 mins, rinsed with ultrafiltered water and then sealed into flow cells flanked by steel plates for temperature control. Resulting multidimensional time-of-flight data were reduced using the COSMOS software available at ILL. Models were fit using the Markov-Chain-Monte-Carlo (MCMC) algorithm within Refnx. en 1 10.15125/BATH-01289 https://doi.org/10.5291/ILL-DATA.9-13-927 data https://doi.org/10.1002/adfm.202306644 pub open Dataset