Relationship between electronic structure and cytotoxic activity of dopamine and 3-benzazepine derivatives.

@article{Kurihara2004RelationshipBE,
  title={Relationship between electronic structure and cytotoxic activity of dopamine and 3-benzazepine derivatives.},
  author={Teruo Kurihara and Tomoya Yamada and Ayako Yamamoto and M. Kawase and Noboru Motohashi and Hiroshi Sakagami and J{\'o}zsef Moln{\'a}r},
  journal={In vivo},
  year={2004},
  volume={18 4},
  pages={443-7}
}
A structure-activity relationship of dopamine and 3-benzazepine derivatives is discussed, using theoretically calculated results. In order to clearly divide dopamines and 3-benzazepines into a strongly active and a weakly active group, the CC50, two different dipole moments (microESP-G and microESP-W) and heat of formation (deltaHf) of dopamine [1-13] and 3-benzazepine derivatives [14-23] were separately calculated in two states of gas-phase and water-solution by the COSMO/PM3 method. It was… CONTINUE READING

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