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...
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| Format: | Article |
| Language: | English |
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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 |
| _version_ | 1819030154165354496 |
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| author | Ostopovici-Halip Liliana Rad-Curpan Ramona |
| author_facet | Ostopovici-Halip Liliana Rad-Curpan Ramona |
| author_sort | Ostopovici-Halip Liliana |
| collection | DOAJ |
| description | 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. |
| first_indexed | 2024-12-21T06:25:38Z |
| format | Article |
| id | doaj.art-571b6b9e9a5f4b41928cf046837e4bd2 |
| institution | Directory Open Access Journal |
| issn | 0352-5139 1820-7421 |
| language | English |
| last_indexed | 2024-12-21T06:25:38Z |
| publishDate | 2014-01-01 |
| publisher | Serbian Chemical Society |
| record_format | Article |
| series | Journal of the Serbian Chemical Society |
| spelling | doaj.art-571b6b9e9a5f4b41928cf046837e4bd22022-12-21T19:13:07ZengSerbian Chemical SocietyJournal of the Serbian Chemical Society0352-51391820-74212014-01-0179217518310.2298/JSC130208046O0352-51391300046OModeling of ligand binding to dopamine D2 receptorOstopovici-Halip Liliana0Rad-Curpan Ramona1Romanian Academy, Institute of Chemistry Timişoara, Computational Chemistry Department, Timişoara, RomaniaRomanian Academy, Institute of Chemistry Timişoara, Computational Chemistry Department, Timişoara, RomaniaThe 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.http://www.doiserbia.nb.rs/img/doi/0352-5139/2014/0352-51391300046O.pdfGPCRhomology modelingD2 receptormolecular docking |
| spellingShingle | Ostopovici-Halip Liliana Rad-Curpan Ramona Modeling of ligand binding to dopamine D2 receptor Journal of the Serbian Chemical Society GPCR homology modeling D2 receptor molecular docking |
| title | Modeling of ligand binding to dopamine D2 receptor |
| title_full | Modeling of ligand binding to dopamine D2 receptor |
| title_fullStr | Modeling of ligand binding to dopamine D2 receptor |
| title_full_unstemmed | Modeling of ligand binding to dopamine D2 receptor |
| title_short | Modeling of ligand binding to dopamine D2 receptor |
| title_sort | modeling of ligand binding to dopamine d2 receptor |
| topic | GPCR homology modeling D2 receptor molecular docking |
| url | http://www.doiserbia.nb.rs/img/doi/0352-5139/2014/0352-51391300046O.pdf |
| work_keys_str_mv | AT ostopovicihalipliliana modelingofligandbindingtodopamined2receptor AT radcurpanramona modelingofligandbindingtodopamined2receptor |