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

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

EUROPEAN BIOPHYSICS JOURNAL WITH BIOPHYSICS LETTERS

SPRINGER

Año: 2018 vol. 47 p. 561 - 571

0175-7571

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.