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选择的天然化合物与来自Streptococcus pyogenes的菌体编码的氨酸酶的相互作用分析

Samia S Alkhalil¹

¹Department of Medical Laboratory Sciences, College of Applied Medical Sciences, Shaqra University, Alquwayiyah, Riyadh, Saudi Arabia.

Frontiers in medicine

|March 4, 2026

概括

像紫素这样的天然化合物在抑制Streptococcus pyogenes氨酸酶 (HylP2) 方面表现有前途. 这些抗病毒剂通过限制细菌的传播而提供抗抗生素耐药性的策略,而不会导致耐药性.

科学领域:

微生物学微生物学
生物化学生物化学
计算化学计算化学

背景情况:

在*Streptococcus pyogenes*中抗生素耐药性的增加需要新的抗病毒性策略.
菌体氨酸酶 (HylP2) 是治疗干预的关键毒性因子.
由HylP2降解宿主细胞外基质,促进了细菌的传播.

研究的目的:

通过综合性*in silico*方法识别抑制*Streptococcus pyogenes* HylP2的天然化合物.
评估这些化合物作为抗病毒剂对*S. pyogenes*的潜在作用.
探索抗生素耐药性细菌感染的新疗法.

主要方法:

对118种生物活性天然化合物的HylP2.2虚拟选.
分子对接,ADMET预测和利宾斯基的五项规则合规检查.
100ns分子动力学 (MD) 模拟和每残留能量分解分析.

主要成果:

鉴定出violacein,sulfangolid C,chlorotonil A,xiamycin和kulkenon是强有力的HylP2抑制剂.这些药物被认为是强大的HylP2抑制剂.
化合物表现出有利的药理动力学特性,并遵守利宾斯基的五项规则.
MD模拟证实了与催化残留物Arg279和Tyr264一起形成紫罗素,氨酸和库尔肯的稳定复合物.

结论:

天然产品的支架,如紫罗素,氨酸和库尔肯,是有前途的抗病毒性.
这些化合物可以有效地限制*S. pyogenes*的组织入侵.
已识别的抑制剂提供了一种策略,以尽量减少抗生素耐药性发展的选择性压力.

关键词:

这是一种Streptococcus pyogenes.细菌菌体是一种菌体.氨酸溶解酶是氨酸的分子对接的分子对接.分子动力学分子动力学自然化合物自然化合物

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