ArticleEuropean biophysics journal : EBJ2018
A sumatriptan coarse-grained model to explore different environments: interplay with experimental techniques.
Article in European biophysics journal : EBJ, 2018. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 3 papers.
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Who cites it
3 citing papers in PubMed.
- The Martini Model in Materials Science.Advanced materials (Deerfield Beach, Fla.) · 2021Article
- Magnesium interactions with a CX26 connexon in lipid bilayers.Journal of molecular modeling · 2019Article
- Understanding Conformational Dynamics of Complex Lipid Mixtures Relevant to Biology.The Journal of membrane biology · 2018Review
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9 authors.
Funding
Abstract
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.
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