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用Oxacyclohexadecan-2-one针对抗卡巴因的尿病原体大肠杆菌中的β-乳酸酶活性:一种分子模拟方法

Priyanka Balaji¹, Madhana Priya N^2,3, Emmanuel Bhaskar M⁴

¹Department of Human Genetics, Faculty of Biomedical Sciences and Technology, Sri Ramachandra Institute of Higher Education and Research, Chennai, Tamil Nadu, India.

|February 18, 2025

概括

莫林加油菜种子化合物Oxacyclohexadecan-2-one显示强大的抗菌活性对产生卡巴酶的大肠杆菌. 这种天然化合物具有比Imipenem更高的结合亲和力,这表明它是治疗尿路感染的有希望的新疗法.

科学领域:

微生物学微生物学
药理学药理学是指药理学的学科.
计算化学计算化学

背景情况:

由尿病原菌大肠杆菌 (E. coli) 引起的尿路感染 (UTI) 是一个全球性的健康问题.
抗生素耐药性的增加需要开发新的治疗策略.
产生碳烯酶的大肠杆菌菌株,如表达blaNDM-1,blaNDM-5和blaOXA-48的菌株,构成了重大的临床挑战.

研究的目的:

为了研究Oxacyclohexadecan-2-one的抗菌潜力,Oxacyclohexadecan-2-one是一种来自Moringa oleifera种子的化合物.
评估其对关键的碳烯酶产生大肠杆菌蛋白 (blaNDM-1,blaNDM-5,blaOXA-48) 的疗效.
用分子对接和动态模拟来比较其与抗生素Imipenem的结合亲和力和稳定性.

主要方法:

使用气体染色学质谱法 (GC-MS) 分析了Moringa oleifera种子的乙醇提取物.
使用PyRx虚拟查,根据5规则和ProTox标准识别潜在的候选药物.
对于Oxacyclohexadecan-2-one和Imipenem针对标蛋白进行了分子对接和100ns分子动态模拟.

主要成果:

与Imipenem相比,oxacylhexadecan-2-one对blaNDM-1,blaNDM-5和blaOXA-48蛋白质的结合亲和力更强.
氧化甲-2-的对接分数分别为 -6.45, -6.05和 -7.34 kcal/mol,优于Imipenem的分数 (-3.41, -3.99, -6.36 kcal/mol). 氧化甲-2-的对接分数分别为 -6.45, -6.05和 -7.34 kcal/mol,优于Imipenem的分数 (-3.41, -3.99, -6.36 kcal/mol).
分子动力学模拟表明,Oxacyclohexadecan-2-one-protein复合物的稳定性和结合相互作用是有利的.

结论:

氧化环二甲-2-one具有显著的潜力作为抗菌剂对抗产生卡巴酶的大肠杆菌.
其强大的结合亲和力和稳定的相互作用表明,它可能是开发新的尿路感染治疗的有希望的化合物.
需要进一步的研究来探索其治疗应用,并优化其疗效.

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