Mechanism for cocaine blocking the transport of dopamine: insights from molecular modeling and dynamics simulations.

@article{Huang2009MechanismFC,
  title={Mechanism for cocaine blocking the transport of dopamine: insights from molecular modeling and dynamics simulations.},
  author={Xiaoqin Huang and Howard Haogang Gu and Chang-Guo Zhan},
  journal={The journal of physical chemistry. B},
  year={2009},
  volume={113 45},
  pages={15057-66}
}
Molecular modeling and dynamics simulations have been performed to study how cocaine inhibits dopamine transporter (DAT) for the transport of dopamine. The computationally determined DAT-ligand binding mode is totally different from the previously proposed overlap binding mode in which cocaine- and dopamine-binding sites are the same (Beuming, T.; et al. Nat. Neurosci. 2008, 11, 780-789). The new cocaine-binding site does not overlap with, but is close to, the dopamine-binding site. Analysis of… CONTINUE READING