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目的虚拟筛选促肾上腺皮质激素释放激素1型受体拮抗剂(CP154,526)的潜在作用靶点。方法本研究以CP154,526为研究对象,以PharmMapper服务器为工具,采用反向分子对接法筛选它的潜在靶点,并采用PyRx 0.8软件中Autodock vina进行正向分子对接验证。结果靶蛋白转甲状腺素蛋白(TTR)与CP154,526的打分排前,它们的药效团分子特征一致。CP154,526与TTR的核心氨基酸有相互作用。结论 TTR可能是CP154,526的作用靶蛋白之一。
Objective To screen potential targets of corticotropin-releasing hormone type 1 receptor antagonists (CP154,526) virtually. Methods In this study, we used CP154,526 as the research object and PharmMapper server as the tool to screen its potential targets by reverse molecular docking, and validated the forward molecular docking using Autodock vina in PyRx 0.8 software. Results Before the target protein transthyretin (TTR) was scored as CP154,526, their pharmacophore characteristics were consistent. CP154,526 interacts with the core amino acids of TTR. Conclusion TTR may be one of the target proteins of CP154 and 526.