Journal of Proteomics & Bioinformatics
Open Access
ISSN: 0974-276X
+44 1223 790975
ISSN: 0974-276X
+44 1223 790975
Geancarlo Zanatta
Rua Ramiro Barcelos, 2600 – anexo,
Bairro Santa Cecília 90035-000 - Porto Alegre – RS
Brazil
Research Article
Quantum Biochemistry Description of the Human Dopamine D3 Receptor in Complex with the Selective Antagonist Eticlopride
Author(s): Geancarlo Zanatta, Ito L. Barroso-Neto, Victorio Bambini-Junior, Mellanie F. Dutra, Eveline M. Bezerra, Roner F. da Costa, Ewerton W. S. Caetano, Benildo S. Cavada, Valder N. Freire and Carmem GottfriedGeancarlo Zanatta, Ito L. Barroso-Neto, Victorio Bambini-Junior, Mellanie F. Dutra, Eveline M. Bezerra, Roner F. da Costa, Ewerton W. S. Caetano, Benildo S. Cavada, Valder N. Freire and Carmem Gottfried
In the quest to improve the treatment of Parkinson´s disease and Schizophrenia, one of the proposed strategies has been the development of subtype selective ligands targeting D2 and D3 dopamine receptors. An essential advance for this type of strategy was the recent crystallographic elucidation of the human dopamine D3 receptor structure in complex with the antagonist eticlopride, revealing important features of the ligand-binding pocket. Taking this data into account, we have performed a quantum biochemistry investigation of the eticlopride binding to D3 in order to understand the implications and the individual contribution of amino acid residues at the binding pocket. The contribution of the residues were evaluated using the molecular fractionation with conjugate caps approach and binding energies calculated within the framework of the density functional theory using both the.. View More»
DOI:
10.4172/jpb.1000229