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The Search for Herbal Antibiotics: An In-Silico Investigation of Antibacterial Phytochemicals

机译：寻找草药抗生素：抗菌植物化学物质的硅树脂研究

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Recently, the emergence and spread of pathogenic bacterial resistance to many antibiotics (multidrug-resistant strains) have been increasing throughout the world. This phenomenon is of great concern and there is a need to find alternative chemotherapeutic agents to combat these antibiotic-resistant microorganisms. Higher plants may serve as a resource for new antimicrobials to replace or augment current therapeutic options. In this work, we have carried out a molecular docking study of a total of 561 antibacterial phytochemicals listed in the Dictionary of Natural Products , including 77 alkaloids (17 indole alkaloids, 27 isoquinoline alkaloids, 4 steroidal alkaloids, and 28 miscellaneous alkaloids), 99 terpenoids (5 monoterpenoids, 31 sesquiterpenoids, 52 diterpenoids, and 11 triterpenoids), 309 polyphenolics (87 flavonoids, 25 chalcones, 41 isoflavonoids, 5 neoflavonoids, 12 pterocarpans, 10 chromones, 7 condensed tannins, 11 coumarins, 30 stilbenoids, 2 lignans, 5 phenylpropanoids, 13 xanthones, 5 hydrolyzable tannins, and 56 miscellaneous phenolics), 30 quinones, and 46 miscellaneous phytochemicals, with six bacterial protein targets (peptide deformylase, DNA gyrase/topoisomerase IV, UDP-galactose mutase, protein tyrosine phosphatase, cytochrome P450 CYP121, and NAD + -dependent DNA ligase). In addition, 35 known inhibitors were docked with their respective targets for comparison purposes. Prenylated polyphenolics showed the best docking profiles, while terpenoids had the poorest. The most susceptible protein targets were peptide deformylases and NAD + -dependent DNA ligases.
机译：最近，在世界范围内，对许多抗生素（耐多药菌株）的致病细菌耐药性的出现和传播正在增加。这种现象引起了极大的关注，并且需要寻找替代的化学治疗剂来对抗这些抗生素抗性微生物。高等植物可以作为新的抗生素替代或增加当前治疗选择的资源。在这项工作中，我们对自然产品词典中列出的总共561种抗菌植物化学成分进行了分子对接研究，其中包括77种生物碱（17种吲哚生物碱，27种异喹啉生物碱，4种甾体生物碱和28种杂类生物碱），99种萜类化合物（5个单萜类化合物，31个倍半萜类化合物，52个二萜类化合物和11个三萜类化合物），309多酚类化合物（87个黄酮类化合物，25个查耳酮，41个异黄酮类化合物，5个新黄酮类化合物，12个罗汉松，10个色酮，7个缩合单宁，30个缩香酚，2个缩水甘油基5种苯基丙烷，13种黄嘌呤，5种可水解单宁和56种杂酚类，30种醌和46种杂类植物化学物质，具有6种细菌蛋白靶标（肽脱甲糖基酶，DNA促旋酶/拓扑异构酶IV，UDP-半乳糖变酶，蛋白酪氨酸磷酸酶450） CYP121和NAD +依赖性DNA连接酶）。另外，为了比较的目的，将35种已知抑制剂与它们各自的靶标对接。烯丙基化的多酚类化合物显示出最佳的对接曲线，而萜类化合物的最弱。最易感的蛋白质靶标是肽去甲酰基化酶和NAD +依赖性DNA连接酶。

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