A sumatriptan coarse-grained model to explore different environments: interplay with experimental techniques
In this work, we developed a coarse-grained model of sumatriptan suitable for extensive molecular dynamics simulations. First, we confirmed the interfacial distribution of this drug in bilayers through cryogenic transmission electron microscopy and small-angle X-ray scattering techniques, as was pre...
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2018
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| Acceso en línea: | https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_01757571_v47_n5_p561_Wood http://hdl.handle.net/20.500.12110/paper_01757571_v47_n5_p561_Wood |
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paper:paper_01757571_v47_n5_p561_Wood |
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paper:paper_01757571_v47_n5_p561_Wood2023-06-08T15:18:56Z A sumatriptan coarse-grained model to explore different environments: interplay with experimental techniques Coarse-grained model Cryo-TEM Molecular dynamics SAXS Sumatriptan liposome poloxamer sumatriptan sumatriptan Article bilayer membrane controlled study cryogenic transmission electron microscopy drug adsorption drug delivery system drug distribution electrophoretic mobility environment lipid bilayer lipid vesicle micelle molecular dynamics particle size photon correlation spectroscopy polymerization priority journal transmission electron microscopy X ray crystallography zeta potential chemistry conformation electron microscopy molecular dynamics small angle scattering X ray diffraction Lipid Bilayers Liposomes Micelles Microscopy, Electron Molecular Conformation Molecular Dynamics Simulation Poloxamer Scattering, Small Angle Sumatriptan X-Ray Diffraction In this work, we developed a coarse-grained model of sumatriptan suitable for extensive molecular dynamics simulations. First, we confirmed the interfacial distribution of this drug in bilayers through cryogenic transmission electron microscopy and small-angle X-ray scattering techniques, as was predicted by our previous atomistic simulations. Based on these simulations, we developed a coarse-grained model for sumatriptan able to reproduce its overall molecular behavior, captured by atomistic simulations and experiments. We then tested the sumatriptan model in a micellar environment along with experimental characterization of sumatriptan-loaded micelles. The simulation results showed good agreement with photon correlation spectroscopy and electrophoretic mobility experiments performed in this work. The particle size of the obtained micelles was comparable with the simulated ones; meanwhile, zeta-potential results suggest adsorption of the drug on the micellar surface. This model is a step forward in the search for a suitable drug-delivery system for sumatriptan. © 2018, European Biophysical Societies' Association. 2018 https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_01757571_v47_n5_p561_Wood http://hdl.handle.net/20.500.12110/paper_01757571_v47_n5_p561_Wood |
| institution |
Universidad de Buenos Aires |
| institution_str |
I-28 |
| repository_str |
R-134 |
| collection |
Biblioteca Digital - Facultad de Ciencias Exactas y Naturales (UBA) |
| topic |
Coarse-grained model Cryo-TEM Molecular dynamics SAXS Sumatriptan liposome poloxamer sumatriptan sumatriptan Article bilayer membrane controlled study cryogenic transmission electron microscopy drug adsorption drug delivery system drug distribution electrophoretic mobility environment lipid bilayer lipid vesicle micelle molecular dynamics particle size photon correlation spectroscopy polymerization priority journal transmission electron microscopy X ray crystallography zeta potential chemistry conformation electron microscopy molecular dynamics small angle scattering X ray diffraction Lipid Bilayers Liposomes Micelles Microscopy, Electron Molecular Conformation Molecular Dynamics Simulation Poloxamer Scattering, Small Angle Sumatriptan X-Ray Diffraction |
| spellingShingle |
Coarse-grained model Cryo-TEM Molecular dynamics SAXS Sumatriptan liposome poloxamer sumatriptan sumatriptan Article bilayer membrane controlled study cryogenic transmission electron microscopy drug adsorption drug delivery system drug distribution electrophoretic mobility environment lipid bilayer lipid vesicle micelle molecular dynamics particle size photon correlation spectroscopy polymerization priority journal transmission electron microscopy X ray crystallography zeta potential chemistry conformation electron microscopy molecular dynamics small angle scattering X ray diffraction Lipid Bilayers Liposomes Micelles Microscopy, Electron Molecular Conformation Molecular Dynamics Simulation Poloxamer Scattering, Small Angle Sumatriptan X-Ray Diffraction A sumatriptan coarse-grained model to explore different environments: interplay with experimental techniques |
| topic_facet |
Coarse-grained model Cryo-TEM Molecular dynamics SAXS Sumatriptan liposome poloxamer sumatriptan sumatriptan Article bilayer membrane controlled study cryogenic transmission electron microscopy drug adsorption drug delivery system drug distribution electrophoretic mobility environment lipid bilayer lipid vesicle micelle molecular dynamics particle size photon correlation spectroscopy polymerization priority journal transmission electron microscopy X ray crystallography zeta potential chemistry conformation electron microscopy molecular dynamics small angle scattering X ray diffraction Lipid Bilayers Liposomes Micelles Microscopy, Electron Molecular Conformation Molecular Dynamics Simulation Poloxamer Scattering, Small Angle Sumatriptan X-Ray Diffraction |
| description |
In this work, we developed a coarse-grained model of sumatriptan suitable for extensive molecular dynamics simulations. First, we confirmed the interfacial distribution of this drug in bilayers through cryogenic transmission electron microscopy and small-angle X-ray scattering techniques, as was predicted by our previous atomistic simulations. Based on these simulations, we developed a coarse-grained model for sumatriptan able to reproduce its overall molecular behavior, captured by atomistic simulations and experiments. We then tested the sumatriptan model in a micellar environment along with experimental characterization of sumatriptan-loaded micelles. The simulation results showed good agreement with photon correlation spectroscopy and electrophoretic mobility experiments performed in this work. The particle size of the obtained micelles was comparable with the simulated ones; meanwhile, zeta-potential results suggest adsorption of the drug on the micellar surface. This model is a step forward in the search for a suitable drug-delivery system for sumatriptan. © 2018, European Biophysical Societies' Association. |
| title |
A sumatriptan coarse-grained model to explore different environments: interplay with experimental techniques |
| title_short |
A sumatriptan coarse-grained model to explore different environments: interplay with experimental techniques |
| title_full |
A sumatriptan coarse-grained model to explore different environments: interplay with experimental techniques |
| title_fullStr |
A sumatriptan coarse-grained model to explore different environments: interplay with experimental techniques |
| title_full_unstemmed |
A sumatriptan coarse-grained model to explore different environments: interplay with experimental techniques |
| title_sort |
sumatriptan coarse-grained model to explore different environments: interplay with experimental techniques |
| publishDate |
2018 |
| url |
https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_01757571_v47_n5_p561_Wood http://hdl.handle.net/20.500.12110/paper_01757571_v47_n5_p561_Wood |
| _version_ |
1768544907510677504 |