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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Autores principales:	Wood, I., Albano, J.M.R., Filho, P.L.O., Couto, V.M., de Farias, M.A., Portugal, R.V., de Paula, E., Oliveira, C.L.P., Pickholz, M.
Formato:	JOUR
Materias:	Coarse-grained model Cryo-TEM Molecular dynamics SAXS Sumatriptan liposome poloxamer 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 small angle scattering X ray diffraction Lipid Bilayers Liposomes Micelles Microscopy, Electron Molecular Conformation Molecular Dynamics Simulation Poloxamer Scattering, Small Angle X-Ray Diffraction
Acceso en línea:	http://hdl.handle.net/20.500.12110/paper_01757571_v47_n5_p561_Wood
Aporte de:	Biblioteca Digital - Facultad de Ciencias Exactas y Naturales (UBA) de Universidad de Buenos Aires

id	todo:paper_01757571_v47_n5_p561_Wood
record_format	dspace
spelling	todo:paper_01757571_v47_n5_p561_Wood2023-10-03T15:07:52Z A sumatriptan coarse-grained model to explore different environments: interplay with experimental techniques Wood, I. Albano, J.M.R. Filho, P.L.O. Couto, V.M. de Farias, M.A. Portugal, R.V. de Paula, E. Oliveira, C.L.P. Pickholz, M. 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. JOUR info:eu-repo/semantics/openAccess http://creativecommons.org/licenses/by/2.5/ar 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 Wood, I. Albano, J.M.R. Filho, P.L.O. Couto, V.M. de Farias, M.A. Portugal, R.V. de Paula, E. Oliveira, C.L.P. Pickholz, M. 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.
format	JOUR
author	Wood, I. Albano, J.M.R. Filho, P.L.O. Couto, V.M. de Farias, M.A. Portugal, R.V. de Paula, E. Oliveira, C.L.P. Pickholz, M.
author_facet	Wood, I. Albano, J.M.R. Filho, P.L.O. Couto, V.M. de Farias, M.A. Portugal, R.V. de Paula, E. Oliveira, C.L.P. Pickholz, M.
author_sort	Wood, I.
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
url	http://hdl.handle.net/20.500.12110/paper_01757571_v47_n5_p561_Wood
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A sumatriptan coarse-grained model to explore different environments: interplay with experimental techniques

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