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Creating a valid in silico Dopamine D2-receptor model for small molecular docking studies
*
1
,
António J. Preto
2
,
Carlos A. V. Barreto
2
,
1
,
2
Published:
15 December 2017
by MDPI
in MOL2NET'17, Conference on Molecular, Biomed., Comput. & Network Science and Engineering, 3rd ed.
congress CHEMBIOINFO-03: Chem-Bioinformatics Congress Cambridge, UK-Chapel Hill and Richmond, USA, 2017
Abstract:
Due to the clinical importance of the Dopamine D2-receptor (D2R) in several brain dysfunctions, the utilization of in silico models for drug development is a growing field of investigation. We provided a transparent and reproducible pipeline for creating a valid D2R model for small molecular docking studies. Furthermore, we suggested a binding pocket for the endogenous ligand of D2R, which was attained upon careful consideration of the available experimental data. Molecular docking studies with Dopamine, Quinpirole and Raclopride allowed also a better understanding of the binding pocket characteristics.
