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首页> 外文期刊>Journal of Medicinal Chemistry >Computational elucidation of the structural basis of ligand binding to the dopamine 3 receptor through docking and homology modeling
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Computational elucidation of the structural basis of ligand binding to the dopamine 3 receptor through docking and homology modeling

机译：通过对接和同源建模对配体与多巴胺3受体结合的结构基础进行计算阐明

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The dopamine subtype 3 receptor (D-3) is a promising therapeutic target for the treatment of cocaine addiction, schizophrenia, Parkinson's disease, and other disorders, but little is known about the binding of ligands to D-3 at the atomic level. In the present study, binding of 29 known ligands to the D-3 receptor was modeled computationally using four D-3 receptor models which were obtained from homology modeling. The predicted binding models were validated with experimental data from site-directed mutagenesis, structure-activity relationship studies, and affinity labeling studies. Docking scores calculated for these 29 ligands correlate reasonably well with the experimentally determined binding affinities. A pharmacophore model is proposed that describes the binding of ligands at a single D-3 receptor binding site and offers insights into the binding of structurally diverse D-3 ligands to this receptor.
机译：多巴胺3型亚型受体（D-3）是可卡因成瘾，精神分裂症，帕金森氏病和其他疾病的有前途的治疗靶标，但对配体在原子水平上与D-3的结合了解甚少。在本研究中，使用从同源性建模获得的四个D-3受体模型，对29种已知配体与D-3受体的结合进行了建模。通过定点诱变，结构-活性关系研究和亲和标记研究的实验数据验证了预测的结合模型。计算出的这29个配体的对接得分与实验确定的结合亲和力合理相关。提出了一种药效团模型，其描述了在单个D-3受体结合位点的配体结合，并提供了结构上不同的D-3配体与该受体结合的见解。

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