Arylazolyl(azinyl)thioacetanilides. Part 20: Discovery of novel purinylthioacetanilides derivatives as potent HIV-1 NNRTIs via a structure-based bioisosterism approach

Lu Xueyi; Li Xiao; Yang JiapeiHuang BoshiKang DongweiZhao FabaoZhou ZhongxiaDe Clercq ErikDaelemans DirkPannecouque ChristopheZhan PengLiu Xinyong

首页> 外文期刊>Bioorganic and medicinal chemistry >Arylazolyl(azinyl)thioacetanilides. Part 20: Discovery of novel purinylthioacetanilides derivatives as potent HIV-1 NNRTIs via a structure-based bioisosterism approach

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Arylazolyl(azinyl)thioacetanilides. Part 20: Discovery of novel purinylthioacetanilides derivatives as potent HIV-1 NNRTIs via a structure-based bioisosterism approach

机译：Arylazolyl(azinyl)thioacetanilides. Part 20: Discovery of novel purinylthioacetanilides derivatives as potent HIV-1 NNRTIs via a structure-based bioisosterism approach

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By means of structure-based bioisosterism approach, a series of novel purinylthioacetanilide derivatives were designed, synthesized and evaluated as potent HIV-1 non-nucleoside reverse transcriptase inhibitors (NNRTIs). Some of the tested compounds were found to be active against wild-type (WT) HIV-1 (IIIB) with EC50 in the range of 0.78-4.46 mu M. Among them, LAD-8 displayed the most potent anti-HIV activity (EC50 = 0.78 mu M, SI = 24). In addition, LBD-6 showed moderate activity against L100I mutant (EC50 = 5.64 mu M) and double mutant strain RES056 (EC50 = 22.24 mu M). Preliminary structure-activity relationships (SARs) were discussed in detail. Molecular modeling study was used to predict the optimal conformation in the NNRTI binding site, which may play a guiding role in further rational optimization. (C) 2016 Elsevier Ltd. All rights reserved.

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《Bioorganic and medicinal chemistry》 |2016年第18期|4424-4433|共10页
作者
Lu Xueyi; Li Xiao; Yang JiapeiHuang BoshiKang DongweiZhao FabaoZhou ZhongxiaDe Clercq ErikDaelemans DirkPannecouque ChristopheZhan PengLiu Xinyong;
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作者单位

Shandong Univ, Sch Pharmaceut Sci, Minist Educ, Dept Med Chem,Key Lab Chem Biol, 44 West Culture Rd;

Katholieke Univ Leuven, Rega Inst Med Res, Minderbroedersstr 10, B-3000 Leuven, Belgium;

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正文语种英语
中图分类药学;
关键词
HIV-1; AIDS; NNRTIs; Purinylthioacetanilide; Anti-HIV activity; Drug design; Bioisosterism;

Arylazolyl(azinyl)thioacetanilides. Part 20: Discovery of novel purinylthioacetanilides derivatives as potent HIV-1 NNRTIs via a structure-based bioisosterism approach

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