Arylazolyl(azinyl)thioacetanilides. Part 20: Discovery of novel purinylthioacetanilides derivatives as potent HIV-1 NNRTIs via a structure-based bioisosterism approach.
Identifieur interne : 000C22 ( PubMed/Corpus ); précédent : 000C21; suivant : 000C23Arylazolyl(azinyl)thioacetanilides. Part 20: Discovery of novel purinylthioacetanilides derivatives as potent HIV-1 NNRTIs via a structure-based bioisosterism approach.
Auteurs : Xueyi Lu ; Xiao Li ; Jiapei Yang ; Boshi Huang ; Dongwei Kang ; Fabao Zhao ; Zhongxia Zhou ; Erik De Clercq ; Dirk Daelemans ; Christophe Pannecouque ; Peng Zhan ; Xinyong LiuSource :
- Bioorganic & medicinal chemistry [ 1464-3391 ] ; 2016.
English descriptors
- KwdEn :
- Acetanilides (chemistry), Acetanilides (pharmacology), Anti-HIV Agents (chemistry), Anti-HIV Agents (pharmacology), Carbon-13 Magnetic Resonance Spectroscopy, HIV-1 (drug effects), Models, Molecular, Proton Magnetic Resonance Spectroscopy, Reverse Transcriptase Inhibitors (chemistry), Reverse Transcriptase Inhibitors (pharmacology), Spectrometry, Mass, Electrospray Ionization, Structure-Activity Relationship.
- MESH :
- chemical , chemistry : Acetanilides, Anti-HIV Agents, Reverse Transcriptase Inhibitors.
- chemical , pharmacology : Acetanilides, Anti-HIV Agents, Reverse Transcriptase Inhibitors.
- drug effects : HIV-1.
- Carbon-13 Magnetic Resonance Spectroscopy, Models, Molecular, Proton Magnetic Resonance Spectroscopy, Spectrometry, Mass, Electrospray Ionization, Structure-Activity Relationship.
Abstract
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 0.78-4.46μM. Among them, LAD-8 displayed the most potent anti-HIV activity (EC50=0.78μM, SI=24). In addition, LBD-6 showed moderate activity against L100I mutant (EC50=5.64μM) and double mutant strain RES056 (EC50=22.24μM). 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.
DOI: 10.1016/j.bmc.2016.07.041
PubMed: 27501911
Links to Exploration step
pubmed:27501911Le document en format XML
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<sourceDesc><biblStruct><analytic><title xml:lang="en">Arylazolyl(azinyl)thioacetanilides. Part 20: Discovery of novel purinylthioacetanilides derivatives as potent HIV-1 NNRTIs via a structure-based bioisosterism approach.</title>
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<front><div type="abstract" xml:lang="en">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 0.78-4.46μM. Among them, LAD-8 displayed the most potent anti-HIV activity (EC50=0.78μM, SI=24). In addition, LBD-6 showed moderate activity against L100I mutant (EC50=5.64μM) and double mutant strain RES056 (EC50=22.24μM). 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.</div>
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<Abstract><AbstractText>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 0.78-4.46μM. Among them, LAD-8 displayed the most potent anti-HIV activity (EC50=0.78μM, SI=24). In addition, LBD-6 showed moderate activity against L100I mutant (EC50=5.64μM) and double mutant strain RES056 (EC50=22.24μM). 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.</AbstractText>
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