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基于非靶向代谢组学和高通量分子对接的抗猪圆环病毒2型机制分析

Analysis of the anti-PCV2 mechanism of based on non-target metabolomics and high-throughput molecular docking.

作者信息

Cao Zhigang, Ling Xiaoya, Haseeb Abdul, Sun Panpan, Zhang Hua, Yin Wei, Fan Kuohai, Yang Huizhen, Zhang Zhenbiao, Zhong Jia, Sun Yaogui, Sun Na, Li Hongquan

机构信息

Shanxi Key Laboratory for Modernization of TCVM, College of Veterinary Medicine, Shanxi Agricultural University, Jinzhong, Shanxi, China.

Laboratory Animal Center, Shanxi Agricultural University, Jinzhong, Shanxi, China.

出版信息

Front Microbiol. 2024 May 27;15:1416235. doi: 10.3389/fmicb.2024.1416235. eCollection 2024.

Abstract

Our previous studies have revealed that possesses inhibitory effects on PCV2 proliferation , although the underlying mechanisms remain elusive. Probiotics like are known to exert antiviral through their metabolites. Therefore, in this study, non-targeted metabolomics was used to detect the changes in metabolites of after 24 h of proliferation. Subsequently, high-throughput molecular docking was utilized to analyze the docking scores of these metabolites with PCV2 Cap and Rep, aiming to identify compounds with potential anti-PCV2 effects. The results demonstrated that 128 compounds such as Dl-lactate were significantly increased. The results of high-throughput molecular docking indicated that compounds such as ergocristine, and telmisartan formed complexes with Cap and Rep, suggesting their potential anti-PCV2 properties. Furthermore, compounds like vitamin C, exhibit pharmacological effects consistent with adding credence to the idea that may exert pharmacological effects through its metabolites. These results will provide a foundation for the study of .

摘要

我们之前的研究表明,[具体物质]对猪圆环病毒2型(PCV2)的增殖具有抑制作用,尽管其潜在机制仍不清楚。像[具体益生菌]这样的益生菌已知可通过其代谢产物发挥抗病毒作用。因此,在本研究中,采用非靶向代谢组学方法检测[具体物质]增殖24小时后代谢产物的变化。随后,利用高通量分子对接技术分析这些代谢产物与PCV2 Cap和Rep的对接分数,旨在鉴定具有潜在抗PCV2作用的化合物。结果表明,诸如D-乳酸等128种化合物显著增加。高通量分子对接结果表明,麦角新碱和替米沙坦等化合物与Cap和Rep形成复合物,表明它们具有潜在的抗PCV2特性。此外,维生素C等化合物表现出与[具体物质]一致的药理作用,这增加了[具体物质]可能通过其代谢产物发挥药理作用的可信度。这些结果将为[具体物质]的研究提供基础。

https://cdn.ncbi.nlm.nih.gov/pmc/blobs/f950/11163031/42a89c909c9d/fmicb-15-1416235-g001.jpg

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