Novel structural insights for drug design of selective 5-HT(2C) inverse agonists from a ligand-biased receptor model.

Renault N; Gohier A; Chavatte P; Farce A

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Novel structural insights for drug design of selective 5-HT(2C) inverse agonists from a ligand-biased receptor model.

机译：从配体偏向受体模型选择性5-HT（2C）反向激动剂药物设计的新颖结构见解。

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Structure-based design of compounds targeting monoamine receptors, within the class-A G-protein coupled receptors, has been enriched by the recent crystallization of the beta1 and beta2 adrenoceptors. On the basis of ligand-biased homology modeling and docking-scoring calculations, a ritanserin-biased 5-HT(2C) receptor model has been built and used in a highly efficient virtual screening protocol to discriminate specifically 5-HT(2C) inverse agonists in a fuzzy dataset including hundreds of compounds with known experimental values of 5-HT(2C) affinity and activity. The resulting fingerprint of interaction displays hotspots in the third transmembrane alpha-helix and the second extracellular loop selectively bound by most 5-HT(2C) inverse agonists.

机译：β1和β2肾上腺素受体的最新结晶丰富了靶向A类G蛋白偶联受体内单胺受体的化合物的基于结构的设计。基于配体偏向的同源性建模和对接得分计算，已建立了利坦色林偏向的5-HT（2C）受体模型，并将其用于高效的虚拟筛选方案中，以特异性区分5-HT（2C）反向激动剂在模糊数据集中包含数百种具有5-HT（2C）亲和力和活性的实验值的化合物。相互作用的结果指纹显示了第三跨膜α-螺旋和第二胞外环中的热点，这些热点被大多数5-HT（2C）反向激动剂选择性结合。

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《European Journal of Medicinal Chemistry: Chimie Therapeutique》 |2010年第11期|共14页
作者
Renault N; Gohier A; Chavatte P; Farce A;
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正文语种 eng
中图分类药学;
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1. Novel structural insights for drug design of selective 5-HT(2C) inverse agonists from a ligand-biased receptor model. [J] . Renault N, Gohier A, Chavatte P, European Journal of Medicinal Chemistry: Chimie Therapeutique . 2010,第11期

机译：从配体偏向受体模型选择性5-HT（2C）反向激动剂药物设计的新颖结构见解。
2. Novel structural insights for drug design of selective 5-HT(2C) inverse agonists from a ligand-biased receptor model. [J] . Renault N, Gohier A, Chavatte P, European Journal of Medicinal Chemistry: Chimie Therapeutique . 2010,第11期

机译：来自配体偏置受体模型的选择性5-HT（2C）逆激动剂的药物设计的新结构见解。
3. Novel structural insights for drug design of selective 5-HT(2C) inverse agonists from a ligand-biased receptor model. [J] . Renault N, Gohier A, Chavatte P, European Journal of Medicinal Chemistry: Chimie Therapeutique . 2010,第11期

机译：来自配体偏置受体模型的选择性5-HT（2C）逆激动剂的药物设计的新结构见解。
4. Coupled plasmon aveguide resonance studies of agonist/antagonist binding to the human delta-opioid receptor provide new structural insights into the three-state model for receptor-ligand interactions [C] . Z.Salamon, I.Alves, S.Cowell, the International Peptide Symposium . 2001

机译：偶联的等离子体Aveguide对人δ-阿片受体的激动剂/拮抗剂结合的共振研究为受体 - 配体相互作用的三种模型提供了新的结构性见解
5. Insights into receptor/ligand specificity: A structural and pharmacological study of inverse agonists and their respective receptors. [D] . Patel, Mira P. 2010

机译：对受体/配体特异性的见解：反向激动剂及其各自受体的结构和药理研究。
6. A Novel Aminotetralin-Type Serotonin (5-HT) 2C Receptor-Specific Agonist and 5-HT2A Competitive Antagonist/5-HT2B Inverse Agonist with Preclinical Efficacy for Psychoses [O] . Clinton E. Canal, Drake Morgan, Daniel Felsing, -1

机译：具有精神病前临床疗效的新型氨基四氢萘型5-羟色胺（5-HT）2C受体特异性激动剂和5-HT2A竞争性拮抗剂/ 5-HT2B反向激动剂。
7. (1R , 3 S )-(−)- Trans -PAT: A novel full-efficacy serotonin 5-HT 2C receptor agonist with 5-HT 2A and 5-HT 2B receptor inverse agonist/antagonist activity [O] . Department of Medicinal Chemistry, College of Pharmacy, University of Florida, Gainesville, FL 32610-0485, United States ( host institution ), Booth, Raymond G., Fang, Lijuan, 2009

机译：（1R，3 S）-（-）-反式-PAT：具有5-HT 2A和5-HT 2B受体反向激动剂/拮抗剂活性的新型全效5-羟色胺5-HT 2C受体激动剂

Novel structural insights for drug design of selective 5-HT(2C) inverse agonists from a ligand-biased receptor model.

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