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将AlphaFold与专注的虚拟图书馆设计结合起来,用于开发新型CCR2和CCR5对手

Khaled Essa^1,2, Kian Noorman van der Dussen¹, Yao Yao¹

¹Division of Medicinal Chemistry, Leiden Academic Centre for Drug Research (LACDR), Leiden University, 2333 CC Leiden, The Netherlands.

Journal of chemical information and modeling

|November 12, 2025

概括

研究人员开发了新的细胞内全抗体,用于化学受体CCR2和CCR5.5. 这项研究确定了用于免疫调节的有希望的化合物,将重点从奥思特里克转移到异性药物发现.

科学领域:

免疫学和药理学
G蛋白结合受体 (GPCR) 研究研究
药物发现和药物化学

背景情况:

化基因受体CCR2和CCR5对于免疫平衡至关重要.
它们的过度活化与免疫病理和癌症有关.
细胞内全调节剂提供了一个尚未探索的治疗途径.

研究的目的:

开发用于CCR2和CCR5.5的新型细胞内全抗体.
为了探索从orthosteric到allosteric调制的范式转变.
为了确定潜在的免疫调节疗法的化合物.

主要方法:

使用分子对接的组合图书馆的虚拟选.
使用了基于CCR2晶体结构的CCR5精细的AlphaFold模型.
内部合成和实验评估18种类似物用于CCR2和CCR5的结合和抑制.

主要成果:

通过对接识别了几个虚拟命中.
合成并测试了18种类似物.
发现了3个CCR2命中 (Ki = 1.36μM) 和1个CCR5命中 (IC50 = 10.8μM).

结论:

成功开发了新型的细胞内性抗剂CCR2和CCR5.
建立了未来药物开发的结构-活动关系.
展示了从虚拟选到复合评估的高效工作流程.

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