Events MOL2NET'17, Conference on Molecular, Biomed., Comput. & Network Science and Engineering, 3rd ed.

Event submissions

Published

This submission belongs to the session 01. CHEMBIOINFO-03: Chem-Bioinformatics Congress Cambridge, UK-Chapel Hill and Richmond, USA, 2017 of the event MOL2NET'17, Conference on Molecular, Biomed., Comput. & Network Science and Engineering, 3rd ed.

Published date

15 Dec, 2017

Citation

Beatriz Bueschbell, António J. Preto, Carlos A. V. Barreto, Anke C. Schiedel, Irina S. Moreira, Creating a valid in silico Dopamine D2-receptor model for small molecular docking studies, in Proceedings of MOL2NET'17, Conference on Molecular, Biomed., Comput. & Network Science and Engineering, 3rd ed., 15 January–15 December 2017, MDPI: Basel, Switzerland, doi: 10.3390/mol2net-03-05088

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**Creating a valid in silico Dopamine D2-receptor model for small molecular docking studies**

Beatriz Bueschbell ¹

António J. Preto ²

Carlos A. V. Barreto ²

Anke C. Schiedel ¹

Irina S. Moreira ²

1. Pharmaceutical Chemistry I, PharmaCenter Bonn, University of Bonn

2. Structural, Computational and Chemical Biology, CNC - Center for Neuroscience and Cell Biology, University of Coimbra

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.

Keywords

Poster

Bueschbell_mol2net.pdf

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