Modeling of ligand binding to dopamine D2 receptor
The dopaminic receptors have been for long time the major targets for developing new small molecules with high affinity and selectivity to treat psychiatric disorders, neurodegeneration, drug abuse, and other therapeutic areas. In the absence of a 3D structure for the human D2 dopamine (HDD...
Main Authors: | , |
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Format: | Article |
Language: | English |
Published: |
Serbian Chemical Society
2014-01-01
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Series: | Journal of the Serbian Chemical Society |
Subjects: | |
Online Access: | http://www.doiserbia.nb.rs/img/doi/0352-5139/2014/0352-51391300046O.pdf |
Summary: | The dopaminic receptors have been for long time the major targets for
developing new small molecules with high affinity and selectivity to treat
psychiatric disorders, neurodegeneration, drug abuse, and other therapeutic
areas. In the absence of a 3D structure for the human D2 dopamine (HDD2)
receptor, the efforts for discovery and design of new potential drugs rely on
comparative models generation, docking and pharmacophore development studies.
To get a better understanding of the HDD2 receptor binding site and the
ligand-receptor interactions a homology model of HDD2 receptor based on the
X-ray structure of β2-adrenergic receptor has been built and used to dock a
set of partial agonists of HDD2 receptor. The main characteristics of the
binding mode for the HDD2 partial agonists set are given by the ligand
particular folding and a complex network of contacts represented by stacking
interactions, salt bridge and hydrogen bond formation. The characterization
of the partial agonist binding mode at HDD2 receptor provide the needed
information to generate pharmacophore models which represent essential
information in the future virtual screening studies in order to identify new
potential HDD2 partial agonists. |
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ISSN: | 0352-5139 1820-7421 |