具有立体分离选择性的通用性循环体的计算设计
Zhuofan Shen1, Mary G Siriboe2, Xinkun Ren3,4
1Department of Chemistry and Chemical Biology, Rutgers, The State University of New Jersey, Piscataway, NJ, USA.
Nature communications
|January 26, 2026
概括
研究人员开发了一种计算方法来设计通用性循环化生物催化剂. 这种方法产生了一个工具箱,可以访问来自各种烯酸基底的高选择性所有环烯立体异构体.
科学领域:
- 生物催化剂是一种生物催化剂.
- 合成有机化学 合成有机化学
- 计算化学计算化学
背景情况:
- 立体分离催化使得使用互补的催化剂能够获得各种立体异构体.
- 工程生物催化剂用于循环化,具有广泛的基质范围和立体分离选择性仍然具有挑战性.
研究的目的:
- 开发一个计算设计工作流程,以创建具有定制立体选择性的"通用"环化生物催化剂.
- 扩大生物催化工具箱,用于合成环烯的所有立体异构体.
主要方法:
- 采用基于机制的多态计算设计工作流程.
- 设计的基于血蛋白的循环酶,包括用于碳转移反应的胺2,3-二氧化原酶-1.
- 通过合成和立体选择性分析验证的设计,得到晶体结构的支持.
主要成果:
- 已成功设计了具有可预测的 trans-{1R,2R},cis-{1R,2S}和 cis-{1S,2R}-立体选择性的循环酶,用于广泛的烯基质.
- 在循环合成中实现了高分选择性 (高达99% de) 和分选择性 (高达99% ee).
- 证明了因多胺2,3-二氧化原酶-1支架对于非原生碳酸转移的实用性.
结论:
- 计算设计策略使生物催化剂的创建成为可能,这些生物催化剂具有针对循环化而定制的立体选择性.
- 开发的生物催化工具箱提供了对全套环烯立体异构体的访问.
- 该方法可用于设计用于其他碳转移和酶反应的生物催化剂.
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