新型HIV-1非核苷类逆转录酶抑制剂合理设计中的骨架跃迁
Scaffold hopping in the rational design of novel HIV-1 non-nucleoside reverse transcriptase inhibitors.
作者信息
O'Meara Jeff A, Jakalian Araz, LaPlante Steven, Bonneau Pierre R, Coulombe René, Faucher Anne-Marie, Guse Ingrid, Landry Serge, Racine Jennifer, Simoneau Bruno, Thavonekham Bounkham, Yoakim Christiane
机构信息
Boehringer Ingelheim (Canada) Ltd, Research and Development, 2100 Cunard Street, Laval, Que., Canada H7S 2G5.
出版信息
Bioorg Med Chem Lett. 2007 Jun 15;17(12):3362-6. doi: 10.1016/j.bmcl.2007.03.097. Epub 2007 Apr 5.
High-throughput screening hit 1 was identified as a potent, broad-spectrum, non-nucleoside reverse transcriptase inhibitor (NNRTI) of HIV-1 replication. Analysis of the bound conformation of analogs of this inhibitor via molecular modeling and NMR contributed to the design of novel tertiary amide, carbamate, and thiocarbamate based NNRTIs.
高通量筛选命中物1被鉴定为一种有效的、广谱的、非核苷类HIV-1复制逆转录酶抑制剂（NNRTI）。通过分子建模和核磁共振分析该抑制剂类似物的结合构象，有助于设计基于新型叔酰胺、氨基甲酸酯和硫代氨基甲酸酯的NNRTIs。
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