alexa Quantum mechanical calculations on dopamine D2-receptor antagonists: Conformation of remoxipride, eticlopride and NCQ 115
Bioinformatics & Systems Biology

Bioinformatics & Systems Biology

Journal of Proteomics & Bioinformatics

Author(s): Anil Saran, Evans Coutinho

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The quantum mechanical PCILO method has been used to study the conformation of three selective dopamine D2-receptor antagonists: remoxipride, eticlopride and NCQ 115. The calculations were done for both the protonated and ‘free base’ forms of the antagonists. The protonated antagonists all have folded structures due to intramolecular hydrogen bonding between the carbonyl of the amide moiety and the hydrogen on the pyrrolidine nitrogen. The ‘free bases’ on the other hand are characterised by extended structures. An interaction model for these molecules with the dopamine receptor has been proposed.

This article was published in Chem Sci and referenced in Journal of Proteomics & Bioinformatics

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