介导的金纳米粒子对 的抗菌活性:代谢组学和对接研究。

Antimicrobial Activity of -Mediated Gold Nanoparticles against : A Metabolomic and Docking Study.

机构信息

Department of Botany and Microbiology, Faculty of Science, Beni-Suef University, Beni-Suef 62521, Egypt.

Department of Zoology, College of Science, King Saud University, Riyadh 11472, Saudi Arabia.

出版信息

Int J Mol Sci. 2024 Sep 19;25(18):10090. doi: 10.3390/ijms251810090.

Abstract

The emergence of antibiotic-resistant necessitates the discovery of novel therapeutic agents. This study investigated the antimicrobial potential of green-synthesized gold nanoparticles (AuNPs) fabricated using extract. Characterization using Fourier transform infrared spectroscopy revealed the presence of functional groups such as ketones, aldehydes, and carboxylic acids in the capping agents, suggesting their role in AuNP stabilization. Transmission electron microscopy demonstrated the formation of rod-shaped AuNPs with a mean diameter of 134.8 nm, as determined by dynamic light scattering, and a zeta potential of -27.2 mV, indicating good colloidal stability. The synthesized AuNPs exhibited potent antibacterial activity against , with a minimum inhibitory concentration (MIC) of 12 μg/mL, surpassing the efficacy of the control antibiotic, tigecycline. To elucidate the underlying mechanisms of action, an untargeted metabolomic analysis of the extract was performed, identifying 26 potential bioactive compounds belonging to diverse chemical classes. In silico studies focused on molecular docking simulations revealed that compound exhibited a strong binding affinity to topoisomerase IV, a critical enzyme for bacterial DNA replication. Molecular dynamics simulations further validated the stability of this protein-ligand complex. These findings collectively highlight the promising antimicrobial potential of -derived AuNPs and their constituent compounds, warranting further investigation for the development of novel anti-pneumococcal therapeutics.

摘要

抗生素耐药性的出现需要新的治疗药物的发现。本研究调查了使用 提取物合成的绿色金纳米粒子(AuNPs)的抗菌潜力。傅里叶变换红外光谱的特征揭示了在封端剂中存在酮、醛和羧酸等官能团,这表明它们在 AuNP 稳定化中的作用。透射电子显微镜显示形成了棒状的 AuNPs,其平均直径为 134.8nm,通过动态光散射确定,并且 ζ 电位为-27.2mV,表明具有良好的胶体稳定性。合成的 AuNPs 对 表现出强大的抗菌活性,最小抑菌浓度(MIC)为 12μg/mL,超过了对照抗生素替加环素的功效。为了阐明作用的潜在机制,对 提取物进行了非靶向代谢组学分析,鉴定出属于不同化学类别的 26 种潜在生物活性化合物。针对分子对接模拟的计算机研究表明,化合物 与拓扑异构酶 IV 具有很强的结合亲和力,拓扑异构酶 IV 是细菌 DNA 复制的关键酶。分子动力学模拟进一步验证了该蛋白配体复合物的稳定性。这些发现共同强调了 衍生的 AuNPs 及其组成化合物的有希望的抗菌潜力,值得进一步研究以开发新型抗肺炎球菌治疗方法。

https://cdn.ncbi.nlm.nih.gov/pmc/blobs/5cd1/11432420/c8ca53568752/ijms-25-10090-g001.jpg

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