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Structure-Guided Design of Novel, Potent, and Selective Macrocyclic Plasma Kallikrein Inhibitors.

ABSTRACT: A series of macrocyclic analogues were designed and synthesized based on the cocrystal structure of small molecule plasma kallikrein (pKal) inhibitor, 2, with the pKal protease domain. This led to the discovery of a potent macrocyclic pKal inhibitor 29, with an IC50 of 2 nM for one olefinic isomer and 42.3 nM for the other olefinic isomer.

SUBMITTER: Li Z 

PROVIDER: S-EPMC5304296 | biostudies-literature | 2017 Feb

REPOSITORIES: biostudies-literature

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Structure-Guided Design of Novel, Potent, and Selective Macrocyclic Plasma Kallikrein Inhibitors.

Li Zhe Z   Partridge James J   Silva-Garcia Abel A   Rademacher Peter P   Betz Andreas A   Xu Qing Q   Sham Hing H   Hu Yunjin Y   Shan Yuqing Y   Liu Bin B   Zhang Ying Y   Shi Haijuan H   Xu Qiong Q   Ma Xubo X   Zhang Li L  

ACS medicinal chemistry letters 20161206 2

A series of macrocyclic analogues were designed and synthesized based on the cocrystal structure of small molecule plasma kallikrein (pKal) inhibitor, <b>2</b>, with the pKal protease domain. This led to the discovery of a potent macrocyclic pKal inhibitor <b>29</b>, with an IC<sub>50</sub> of 2 nM for one olefinic isomer and 42.3 nM for the other olefinic isomer. ...[more]

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