Binding interactions of ergotamine and dihydroergotamine to 5-hydroxytryptamine receptor 1B (5-HT1b) using Molecular Dynamics Simulations and Dynamic Network Analysis.

@article{Sullivan2020BindingIO,
  title={Binding interactions of ergotamine and dihydroergotamine to 5-hydroxytryptamine receptor 1B (5-HT1b) using Molecular Dynamics Simulations and Dynamic Network Analysis.},
  author={Holli-Joi Sullivan and Amanda Tursi and Kelly Moore and Alexandra J. Campbell and Cecilia Floyd and Chi-haur Wu},
  journal={Journal of chemical information and modeling},
  year={2020}
}
  • Holli-Joi Sullivan, Amanda Tursi, +3 authors Chi-haur Wu
  • Published 2020
  • Medicine, Chemistry
  • Journal of chemical information and modeling
  • Ergotamine (ERG) and dihydroergotamine (DHE), common migraine drugs, have small structural differences, but leading to clinically important distinctions in their pharmacological profiles. For example, DHE is less potent than ERG by about ten-fold at the 5-hydroxytrptamine receptor 1B (5-HT1B). Although the high resolution crystal structures of the 5-HT1B receptor with both ligands have been solved, the high similarity between these two complex structures does not sufficiently explain their… CONTINUE READING