通过虚拟筛选和 X 射线晶体结构发现新型 DHODH 抑制剂。
Discovery of novel inhibitors for DHODH via virtual screening and X-ray crystallographic structures.
机构信息
Discovery Research, Sanofi-aventis, Bridgewater, NJ 08807, USA.
出版信息
Bioorg Med Chem Lett. 2010 Mar 15;20(6):1981-4. doi: 10.1016/j.bmcl.2010.01.115. Epub 2010 Jan 25.
PMID:20153645
Abstract
Amino-benzoic acid derivatives 1-4 were found to be inhibitors for DHODH by virtual screening, biochemical, and X-ray crystallographic studies. X-ray structures showed that 1 and 2 bind to DHODH as predicted by virtual screening, but 3 and 4 were found to be structurally different from the corresponding compounds initially identified by virtual screening.
摘要
通过虚拟筛选、生化和 X 射线晶体学研究发现，氨基酸苯甲酸衍生物 1-4 是 DHODH 的抑制剂。X 射线结构表明，1 和 2 与虚拟筛选预测的 DHODH 结合，但 3 和 4 的结构与最初通过虚拟筛选鉴定的相应化合物不同。
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