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首页> 外文期刊>RSC Advances >Pharmacoinformatics approaches to identify potential hits against tetraacyldisaccharide 4′-kinase (LpxK) of Pseudomonas aeruginosa
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Pharmacoinformatics approaches to identify potential hits against tetraacyldisaccharide 4′-kinase (LpxK) of Pseudomonas aeruginosa

机译：药物信息学方法以识别抵抗铜绿假单胞菌的四菌二糖4'-激酶（LPXK）的潜在命中

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Pseudomonas aeruginosa infection can cause pneumonia and urinary tract infection and the management of Pseudomonas aeruginosa infection is critical in multidrug resistance, hospital-acquired bacteremia and ventilator-associated pneumonia. The key enzymes of lipid A biosynthesis in Pseudomonas aeruginosa are promising drug targets. However, the enzyme tetraacyldisaccharide 4′-kinase (LpxK) has not been explored as a drug target so far. Several pharmacoinformatics tools such as comparative metabolic pathway analysis (Metacyc), data mining from a database of essential genes (DEG), homology modeling, molecular docking, pharmacophore based virtual screening, ADMET prediction and molecular dynamics simulation were used in identifying novel lead compounds against this target. The top virtual hits STOCK6S-33288, 43621, 39892, 37164 and 35740 may serve as the templates for the design and synthesis of potent LpxK inhibitors in the management of serious Pseudomonas aeruginosa infection.
机译：铜绿假单胞菌感染可能引起肺炎和泌尿道感染，铜绿假单胞菌感染的管理在多药耐药性，医院收购的菌血症和呼吸机相关肺炎中至关重要。 Pseudomonas Aeruginosa中脂质生物合成的关键酶是有前途的药物靶标。然而，到目前为止，酶四氰二糖4'-激酶（LPXK）尚未探索为药物目标。诸如比较代谢途径分析（METICYC）的若干药物信息工具，从基本基因（DEG）数据库，同源性建模，分子对接，基于药物的虚拟筛选，呼应预测和分子动力学模拟的数据挖掘用于识别新的铅化合物这个目标。顶部虚拟HITS Stock6S-33288,33621,39892,37164和35740可用作设计和合成有效的LPXK抑制剂在严重的假单胞菌铜绿假单胞菌感染中的设计和合成的模板。

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