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首页> 美国卫生研究院文献>Heliyon >Subtractive proteomics approach to Unravel the druggable proteins of the emerging pathogen Waddlia chondrophila and drug repositioning on its MurB protein
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Subtractive proteomics approach to Unravel the druggable proteins of the emerging pathogen Waddlia chondrophila and drug repositioning on its MurB protein

机译：降低蛋白质组学方法以解开新兴病原体的可霉菌蛋白质的苗族的蛋白质和药物重新定位

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Waddlia chondrophila is an emerging pathogen that has been implicated in numerous unpropitious pregnancy events in humans and ruminants. Taking into account its association with abortigenic events, possible modes of transmission, and future risk, immediate clinical measures are required to prevent widespread damage caused by this organism and hence this study. Here, a subtractive proteomics approach was employed to identify druggable proteins of W. chondrophila. Considering the essential genes, antibiotic resistance proteins, and virulence factors, 676 unique important proteins were initially identified for this bacterium. Afterward, NCBI BLASTp performed against human proteome identified 223 proteins that were further pushed into KEGG Automatic Annotation Server (KAAS) for automatic annotation. Using the information from the Kyoto Encyclopedia of Genes and Genomes (KEGG) database 14 Waddlia specific metabolic pathways were identified with respect to humans. Analyzing the data from KAAS and KEGG databases, forty-eight metabolic pathway-dependent, and seventy metabolic pathway independent proteins were identified. Standalone BLAST search against DrugBank FDA approved drug targets revealed eight proteins that are finally considered druggable proteins. Prediction of three-dimensional structures was done for the eight proteins through homology modeling and the Ramachandran plot model showed six models as a valid prediction. Finally, virtual screening against MurB protein was performed using FDA approved drugs to employ the drug repositioning strategy. Three drugs showed promising docking results that can be used for therapeutic purposes against W. chondrophila following the clinical validation of the study.
机译：Waddlia chondrophila是一种新兴的病原体，它在人类和反刍动物中涉及许多不可推广的怀孕事件。考虑到其与堕胎事件的关联，可能的传播方式以及未来的风险，需要立即临床措施来防止这种生物引起的普遍损害并因此进行这项研究。这里，采用减量蛋白质组学方法来鉴定白菜的可可蛋白质。考虑到必要基因，抗生素抗性蛋白质和毒力因子，最初鉴定出该细菌的676个独特的重要蛋白。之后，对人蛋白质组进行的NCBI BLASTP鉴定了223个蛋白，其进一步推动了KEGG自动注释服务器（KAAS）以进行自动注释。使用来自基因和基因组的京都百科全书（Kegg）数据库14令核查人类的特异性代谢途径。鉴定了分析来自KAAS和KEGG数据库的数据，鉴定了四十八条代谢途径和七十代谢途径独立蛋白。独立的爆炸搜索针对药物银行FDA批准的药物靶标揭示了八种蛋白质，最终被认为是可药栓的蛋白质。通过同源建模对八个蛋白质进行三维结构的预测，Ramachandran绘图模型显示六种模型作为有效预测。最后，使用FDA批准的药物进行虚拟筛查抗麦白蛋白，以采用药物重新定位策略。三种药物表现出有前途的对接结果，可用于在研究临床验证后对W.Chondrophila进行治疗目的。

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