A sumatriptan coarse-grained model to explore different environments: interplay with experimental techniques

WOOD, IRENE; ALBANO, JUAN M. R.; FILHO, PEDRO L. O.; COUTO, VERONICA MUNIZ; DE FARIAS, MARCELO A.; PORTUGAL, RODRIGO V.; DE PAULA, ENEIDA; OLIVEIRA, CRISTIANO L. P.; PICKHOLZ, MONICA

EUROPEAN BIOPHYSICS JOURNAL WITH BIOPHYSICS LETTERS

SPRINGER

Lugar: Berlin; Año: 2018 p. 1 - 11

0175-7571

In this work, we developed a coarse-grained model of sumatriptan suitable for extensive molecular dynamics simulations.First, we confrmed the interfacial distribution of this drug in bilayers through cryogenic transmission electron microscopyand 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, capturedby atomistic simulations and experiments. We then tested the sumatriptan model in a micellar environment along withexperimental characterization of sumatriptan-loaded micelles. The simulation results showed good agreement with photoncorrelation spectroscopy and electrophoretic mobility experiments performed in this work. The particle size of the obtainedmicelles was comparable with the simulated ones; meanwhile, zeta-potential results suggest adsorption of the drug on themicellar surface. This model is a step forward in the search for a suitable drug-delivery system for sumatriptan.