Journal of Proteomics & Bioinformatics
Open Access

Ewerton W. S. Caetano

Publications

• 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 Gottfried 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 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

  Abstract PDF

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