Thiocarbamates as non-nucleoside HIV-1 reverse transcriptase inhibitors. Part 1: Parallel synthesis, molecular modelling and structure-activity relationship studies on O-(2-(hetero)arylethyl)-N-phenylthiocarbamates.

Cesarini S; Spallarossa A; Ranise AFossa PLa-Colla PSanna GCollu GLoddo R

首页> 外文期刊>Bioorganic and medicinal chemistry >Thiocarbamates as non-nucleoside HIV-1 reverse transcriptase inhibitors. Part 1: Parallel synthesis, molecular modelling and structure-activity relationship studies on O-(2-(hetero)arylethyl)-N-phenylthiocarbamates.

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Thiocarbamates as non-nucleoside HIV-1 reverse transcriptase inhibitors. Part 1: Parallel synthesis, molecular modelling and structure-activity relationship studies on O-(2-(hetero)arylethyl)-N-phenylthiocarbamates.

机译：Thiocarbamates as non-nucleoside HIV-1 reverse transcriptase inhibitors. Part 1: Parallel synthesis, molecular modelling and structure-activity relationship studies on O-(2-(hetero)arylethyl)-N-phenylthiocarbamates.

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In order to expand the structure-activity relationship (SAR) studies on Thiocarbamates (TCs), a recently discovered class of potent non-nucleoside HIV-1 reverse transcriptase inhibitors, 38 analogues of the lead O-2-(2-pyridyl)ethyl-N-phenylthiocarbamate 1 were prepared by parallel solution-phase synthesis. The SAR strategy was focused on the variation (mono- and disubstitution) of the N-phenyl ring and the replacement of the 2-pyridyl with 4-pyridyl, 2-thienyl and phenyl rings. The majority of the new TCs proved to prevent the wild-type HIV-1 multiplication in MT-4 cell culture and the most potent congeners displayed an EC(50) value of 100 nM. Two TCs were active also at micromolar concentrations against the Y181C- and/or K103N/Y181C-resistant mutants. Docking simulations helped to rationalize the SARs.

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《Bioorganic and medicinal chemistry》 |2008年第7期|4160-4172|共13页
作者
Cesarini S; Spallarossa A; Ranise AFossa PLa-Colla PSanna GCollu GLoddo R;
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作者单位

Dipartimento di Scienze Farmaceutiche, Universita di Genova, Viale Benedetto XV 3, I-16132 Genova, Italy. sara.cesarini@unige.it;

ost.saga-med.ac.jp;

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正文语种英语
中图分类药学;生物化学;
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HIV-1; Models; Molecular; Molecular Structure; Mutation; Nucleosides; RNA-Directed DNA Polymerase; 模型; 分子; 分子结构; 突变; 核苷类; 依赖于RNA的DNA聚合酶; 逆转录酶抑制剂;

Thiocarbamates as non-nucleoside HIV-1 reverse transcriptase inhibitors. Part 1: Parallel synthesis, molecular modelling and structure-activity relationship studies on O-(2-(hetero)arylethyl)-N-phenylthiocarbamates.

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