Electrostatic medium effects and formal quantum structure–activity relationships in apomorphines interacting with D1 and D2 dopamine receptors
✍ Scribed by Juan Sebastián Gómez-Jeria; Mario Ojeda-Vergara
- Publisher
- John Wiley and Sons
- Year
- 1997
- Tongue
- English
- Weight
- 163 KB
- Volume
- 61
- Category
- Article
- ISSN
- 0020-7608
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✦ Synopsis
The binding of apomorphines AM to D and D dopamine receptors is analyzed 1 2 through a formal quantum structure᎐activity relationship method. The calculations were carried out at the CNDOr2 level of the molecular orbital theory with a continuum representation of environmental effects. The results show that the D receptor affinity 1 variation is related to the variation of the electron-donating capacity of a C atom of the hydroxylic region of apomorphines in a low-polarity medium. The N-chain probably interacts with a hydrophobic region of the receptor. It is also concluded that the poor results for the D binding affinity are explained by errors in the experimental 2 measurements. Finally, it is proposed that future structure᎐activity relationship studies must be carried out for media of different polarities.