基于结构的非阿片类镇痛药通过 α-肾上腺素能受体作用的发现。
Structure-based discovery of nonopioid analgesics acting through the α-adrenergic receptor.
机构信息
Department of Pharmaceutical Chemistry, University of California, San Francisco, San Francisco, CA, USA.
Graduate Program in Biophysics, University of California, San Francisco, San Francisco, CA, USA.
出版信息
Science. 2022 Sep 30;377(6614):eabn7065. doi: 10.1126/science.abn7065.
Because nonopioid analgesics are much sought after, we computationally docked more than 301 million virtual molecules against a validated pain target, the α-adrenergic receptor (αAR), seeking new αAR agonists chemotypes that lack the sedation conferred by known αAR drugs, such as dexmedetomidine. We identified 17 ligands with potencies as low as 12 nanomolar, many with partial agonism and preferential G and G signaling. Experimental structures of αAR complexed with two of these agonists confirmed the docking predictions and templated further optimization. Several compounds, including the initial docking hit '9087 [mean effective concentration (EC) of 52 nanomolar] and two analogs, '7075 and PS75 (EC 4.1 and 4.8 nanomolar), exerted on-target analgesic activity in multiple in vivo pain models without sedation. These newly discovered agonists are interesting as therapeutic leads that lack the liabilities of opioids and the sedation of dexmedetomidine.
由于非阿片类镇痛药备受追捧,我们通过计算将超过 3010 万个虚拟分子对接至经过验证的疼痛靶点——α-肾上腺素能受体(αAR),以寻找新型缺乏已知 αAR 药物(如右美托咪定)镇静作用的 αAR 激动剂化学型。我们鉴定出 17 种效力低至 12 纳摩尔的配体,其中许多具有部分激动作用和优先 G 和 G 信号转导。两种激动剂与 αAR 的实验结构证实了对接预测,并为进一步优化提供了模板。包括初始对接命中物“9087(有效浓度 [EC] 为 52 纳摩尔)和两种类似物“7075 和 PS75(EC 为 4.1 和 4.8 纳摩尔)在内的几种化合物在多种体内疼痛模型中发挥了靶标镇痛作用,而没有镇静作用。这些新发现的激动剂作为治疗性先导化合物很有意义,它们缺乏阿片类药物的副作用和右美托咪定的镇静作用。
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