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首页> 外文期刊>The Journal of Antibiotics: An International Journal >Xanthone derivatives could be potential antibiotics: Virtual screening for the inhibitors of enzyme i of bacterial phosphoenolpyruvate-dependent phosphotransferase system
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Xanthone derivatives could be potential antibiotics: Virtual screening for the inhibitors of enzyme i of bacterial phosphoenolpyruvate-dependent phosphotransferase system

机译：黄嘌呤衍生物可能是潜在的抗生素：细菌磷酸烯醇丙酮酸依赖性磷酸转移酶系统的酶i抑制剂的虚拟筛选

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摘要

The phosphoenolpyruvate phosphotransferase system (PTS) is ubiquitous in eubacteria and absent from eukaryotes. The system consists of two phosphoryl carriers, enzyme I (EI) and the histidine-containing phosphoryl carrier protein (HPr), and several PTS transporters, catalyzing the concomitant uptake and phosphorylation of several carbohydrates. Since a deficiency of EI in bacterial mutants lead to severe growth defects, EI could be a drug target to develop antimicrobial agents. We used the 3D structure PDB 1ZYM of Escherichia coli EI as the target to virtually screen the potential tight binders from NPPEDIA (Natural Product Encyclopedia), ZINC and Super Natural databases. These databases were screened using the docking tools of Discovery Studio 2.0 and the Integrated Drug Design System IDDS. Among the many interesting hits, xanthone derivatives with reasonably high Dock scores received more attentions. Two of the xanthone derivatives were obtained to examine their capabilities to inhibit cell growth of both Gram-positive and Gram-negative bacterial strains. The results indicate that they may exert the inhibition effects by blocking the EI activities. We have demonstrated for the first time that the xanthone derivatives have high potential to be developed as future antibiotics.
机译：磷酸烯醇丙酮酸磷酸转移酶系统（PTS）在真细菌中普遍存在，而真核生物中则不存在。该系统由两个磷酰基载体（酶I（EI）和含组氨酸的磷酰基载体蛋白（HPr））和几个PTS转运蛋白组成，催化几种碳水化合物的吸收和磷酸化。由于细菌突变体中缺乏EI会导致严重的生长缺陷，因此EI可能成为开发抗菌药物的药物靶标。我们使用大肠杆菌EI的3D结构PDB 1ZYM作为目标，从NPPEDIA（天然产物百科全书），ZINC和Super Natural数据库中虚拟筛选潜在的紧密结合剂。使用Discovery Studio 2.0和Integrated Drug Design System IDDS的对接工具筛选了这些数据库。在众多有趣的热门歌曲中，Dock得分较高的黄酮衍生物受到了更多关注。获得了两种the吨酮衍生物以检验其抑制革兰氏阳性和革兰氏阴性细菌菌株的细胞生长的能力。结果表明，它们可能通过阻断EI活性发挥抑制作用。我们首次证明了an吨酮衍生物具有很高的潜力，可以用作未来的抗生素。

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