探索Zingiber officinale生物活性化合物对Streptococcus pneumoniae囊多糖生物合成蛋白的抑制作用:在体研究中
Muhammad Bilal Azmi1, Muhammad Yahya Noori2, Syed Danish Haseen Ahmed1
1Computational Biochemistry Research Laboratory, Department of Biochemistry, Dow Medical College, Dow University of Health Sciences, Karachi, Pakistan.
Pakistan journal of pharmaceutical sciences
|May 20, 2024
概括
来自Zingiber officinale (生) 的化合物显示可能抑制Streptococcus pneumoniae囊合成. 这可能使细菌易受免疫防御的侵害,为这种全球性病原体提供了一种新的治疗策略.
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:
- * *肺炎杆菌 (pneumococcus) 由于其囊性毒性因子,构成了严重的全球健康威胁.
- *囊生物合成途径涉及保护的蛋白质 (CpsA,CpsB,CpsC,CpsD),对于肺炎球菌的生存至关重要.
- * 抑制囊合成可以使S. pneumoniae易受细胞分裂和宿主免疫反应的影响.
研究的目的:
- * 调查生 officinale* (生) 化合物的潜力,以抑制S. pneumoniae*中的保存囊合成蛋白.
- *使用in silico方法识别特定的生化合物,它们对CpsA,CpsB和CpsD蛋白具有很高的结合亲和力.
主要方法:
- *从Zingiber officinale*创建一个3D化合物库并对药物相似性进行选.
- * 符合条件的生化合物的分子对接和动态模拟与CpsA,CpsB和CpsD的3D结构对比.
- *与酸的结合 afinities 的比较和使用 Molegro 虚拟 Docker 的重新对接.
主要成果:
- *在CpsA,CpsB和CpsD蛋白中发现了五个不同的结合腔.
- *生化合物的结合亲和度在6.8~8.8kcal/mol之间.
- *金格林A,金格林B,异金格林B和金格林C表现出强烈的结合亲和力,金格林A和B分别为CpsB和CpsD显示了最高的计算结合能量 (-126.5 kcal/mol).
结论:
- *Gingerenone A,B和C被确定为S. pneumoniae*中保存的囊合成蛋白的潜在抑制剂.
- *这些发现表明,基于天然产品的方法是开发新的抗肺炎球菌疗法的有希望的方法.
- * 向囊生物合成是克服 * S. pneumoniae * 毒性的一种可行的策略.
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