Non-nucleoside inhibitors of HCV NS5B polymerase. Part 1: Synthetic and computational exploration of the binding modes of benzothiadiazine and 1,4-benzothiazine HCV NS5b polymerase inhibitors
Non-nucleoside inhibitors of HCV NS5B polymerase. Part 1: Synthetic and computational exploration of the binding modes of benzothiadiazine and 1,4-benzothiazine HCV NS5b polymerase inhibitors
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DOI：
10.1016/j.bmcl.2009.04.119
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发表时间：
2009-07-01
影响因子：
2.7
通讯作者：
Swallow, Steven
中科院分区：
文献类型：
--
作者：
Hendricks, Robert T.;Fell, Jay B.;Swallow, Steven
研究了一系列苯并噻二嗪和1，4-苯并噻嗪NS 5 b抑制剂中内部氢键的重要性。计算分析已被用来比较质子化与阴离子形式的每个系列，我们证明，对HCV NS 5 b聚合酶的活性是最好的解释使用阴离子形式。本文还讨论了各种新的类似物的合成和构效关系。(C)2009爱思唯尔有限公司保留所有权利。
The importance of internal hydrogen bonding in a series of benzothiadiazine and 1,4-benzothiazine NS5b inhibitors has been explored. Computational analysis has been used to compare the protonated vs. anionic forms of each series and we demonstrate that activity against HCV NS5b polymerase is best explained using the anionic forms. The syntheses and structure-activity relationships for a variety of new analogs are also discussed. (C) 2009 Elsevier Ltd. All rights reserved.