Korea Research Institute of Chemical Technology, Yuseong-gu, Daejeon, Republic of Korea.
Bioorg Med Chem Lett. 2010 Sep 1;20(17):5130-2. doi: 10.1016/j.bmcl.2010.07.018.
In this work, we tried to find a new scaffold for a CB1 receptor antagonist using virtual screening. We first analyzed structural features for the known cannabinoid-1 receptor antagonists and, then, we built pharmacophore models using the HipHop concept and carried out a docking study based on our homology CB1 receptor 3D structure. The most active compound, including thiazole-4-one moiety, showed an activity value of 125 nM IC(50), with a good PK profile.
在这项工作中，我们试图使用虚拟筛选为大麻素 1 型受体拮抗剂寻找一种新的支架。我们首先分析了已知大麻素 1 型受体拮抗剂的结构特征，然后使用 HipHop 概念构建了药效团模型，并根据我们同源 CB1 受体的 3D 结构进行了对接研究。最活跃的化合物，包括噻唑-4-酮部分，表现出 125 nM 的 IC（50）的活性值，具有良好的 PK 特征。
