相关实验视频

Updated: Jul 17, 2025

Anti-virulent Disruption of Pathogenic Biofilms using Engineered Quorum-quenching Lactonases

Anti-virulent Disruption of Pathogenic Biofilms using Engineered Quorum-quenching Lactonases

Published on: January 1, 2016

揭示海洋化合物的潜力,作为针对Pseudomonas aeruginosa的LasI的定数感应抑制剂:使用分子对接和分子动力学的计算研究

Siva Singothu¹, Pathan J Begum¹, Dhanashri Maddi¹

¹Department of Pharmacoinformatics, National Institute of Pharmaceutical Education and Research, Hyderabad, Telangana, India.

Journal of cellular biochemistry

|August 29, 2023

概括

海洋化合物在抑制Pseudomonas aeruginosa方面表现有前途.

科学领域:

微生物学和药物发现
计算化学和化学信息学

背景情况:

抗微生物耐药性 (AMR) 是一个关键的全球健康威胁, Pseudomonas aeruginosa 感染导致显著的死亡率.
定数感应 (QS) 系统,特别是P. aeruginosa中的LasI-LasR,对于生物膜形成和毒性至关重要,有助于AMR.
针对LasI酶,这是生物膜形成的关键媒介,是对抗P. aeruginosa感染的潜在策略.

研究的目的:

使用海洋化合物数据库,从P. aeruginosa中识别LasI酶的新型抑制剂.
通过计算方法评估潜在抑制剂的结合亲和力和稳定性.
发现用于对抗多药耐药P. aeruginosa.的新疗法.

主要方法:

虚拟选32,000种海洋化合物,使用分子对接对抗LasI酶.
在分析包括MM-GBSA用于具有约束力的能源评估.
分子动力学模拟 (100 ns) 用于评估蛋白质-连接体复合物的稳定性.

主要成果:

前十大化合物显示出有利的对接分数 (< -7.19 kcal/mol),表现优于已知的抑制剂.
五种化合物表现出高的MM-GBSA结合能量 (<-35.33 kcal/mol).
在分子动力学模拟中,三种海洋化合物 (MC-2,MC-3) 与LasI表现出稳定的相互作用.

结论:

MC-2和MC-3被确定为有前途的LasI抑制剂,有可能开发新的抗AMR策略.
这些海洋化合物需要进一步的体外和体内验证.
该研究强调了海洋天然产品在应对抗菌素耐药性挑战方面的潜力.

关键词:

这是最后一次.伪omonas空气菌伪omonas空气菌抗微生物耐药性抗微生物耐药性海洋化合物海洋化合物分子动态模拟分子动态模拟虚拟选是虚拟的选.

更多相关视频

Author Spotlight: Advancing Therapeutics to Treat Vibriosis in Humans and Aquatic Organisms

Author Spotlight: Advancing Therapeutics to Treat Vibriosis in Humans and Aquatic Organisms

Published on: May 31, 2024

Capture Compound Mass Spectrometry - A Powerful Tool to Identify Novel c-di-GMP Effector Proteins

Capture Compound Mass Spectrometry - A Powerful Tool to Identify Novel c-di-GMP Effector Proteins

Published on: March 29, 2015

相关概念视频

Gene Regulation in Microbial Communities: Quorum Sensing

Gene Regulation in Microbial Communities: Quorum Sensing

Quorum sensing is a mechanism of bacterial communication that enables coordinated gene expression in response to changes in population density. This facilitates collective behaviors that enhance survival, resource acquisition, and ecological adaptation. This process relies on small signaling molecules called autoinducers that accumulate as bacterial populations grow. When a critical threshold concentration of autoinducers is reached, bacterial cells collectively modify gene expression,...

Bacterial Signaling

Bacterial Signaling

Bacterial signaling can occur within bacteria (intracellular) or between bacteria (intercellular). At times, a group of bacteria behaves like a community. To achieve this, they engage in quorum sensing, the perception of higher cell density that causes changes in gene expression. Quorum sensing involves both extracellular and intracellular signaling. The signaling cascade starts with a molecule called an autoinducer (AI). Individual bacteria produce AIs that move out of the bacterial cell...