鉴定针对抗菌疗法的潜在大肠杆菌DNA旋酶B抑制剂:一个综合对接和分子动力学模拟研究
Bader S Alotaibi1, Mohammed Ageeli Hakami1, Talha Jawaid2
1Department of Clinical Laboratory Sciences, College of Applied Medical Sciences, Al-Quwayiyah, Shaqra University, Riyadh, Saudi Arabia.
Journal of biomolecular structure & dynamics
|August 23, 2023
概括
研究人员确定了印度植物中的齐佐根因和库库比他辛S作为DNA回转酶B (GyrB) 的潜在抑制剂. 这些化合物通过向细菌DNA复制来对抗抗生素耐药性的承诺.
科学领域:
- 药用化学 医学化学
- 计算生物学 计算生物学
- 药理学 药理学是指药理学的学科.
背景情况:
- 抗生素耐药性是一个日益增长的全球健康威胁.
- DNA旋转酶B (GyrB) 是一种关键的细菌酶,也是抗生素开发的有效标.
- 现有的GyrB抑制剂因新出现的耐药性而面临挑战,需要新的治疗策略.
研究的目的:
- 从印度植物成分数据库中识别大肠杆菌GyrB的新型抑制剂.
- 评估潜在抑制剂的药物相似性和药理动力学特性.
- 通过计算分析与GyrB.相关的已识别化合物的结合相互作用和稳定性.
主要方法:
- 对植物成分数据库进行虚拟选,以对抗大肠杆菌GyrB.
- 在分析包括药物相似性,药物动力学分析,分子对接和分子动力学模拟.
- 在GyrB的ATP结合部位评估齐佐根因和库库比他辛S的结合亲和力和稳定性.
主要成果:
- 两种植物成分,齐佐根因和库库比他辛S,被确定为潜在的GyrB抑制剂.
- 这两种化合物都表现出有利的药物相似性和药理动力学特征.
- 分子对接和100 ns的分子动力学模拟证实了GyrB ATP结合部位内Zizogenin和Cucurbitacin S的稳定结合相互作用.
结论:
- 齐佐根因和库库比他辛S是开发针对GyrB.B.的抗菌剂的有希望的新型候选者.
- 这些化合物可以提供对抗抗生素耐药细菌的潜在策略.
- 建议进行进一步的实验验证,以确认它们的疗效和治疗潜力.
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