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白术和白芍治疗功能性便秘的组合的网络药理学预测及分子对接分析及其验证。

Network pharmacological prediction and molecular docking analysis of the combination of Atractylodes macrocephala Koidz. and Paeonia lactiflora Pall. in the treatment of functional constipation and its verification.

机构信息

School of Pharmacy, Zhejiang Chinese Medical University, Zhejiang, China.

出版信息

Animal Model Exp Med. 2022 Apr;5(2):120-132. doi: 10.1002/ame2.12226. Epub 2022 Apr 22.

DOI:10.1002/ame2.12226
PMID:35451570
原文链接:https://pmc.ncbi.nlm.nih.gov/articles/PMC9043712/
Abstract

BACKGROUND

We aimed to reveal the mechanism of functional constipation in the treatment of Atractylodes macrocephala Koidz. (AMK) and Paeonia lactiflora Pall. (PLP).

METHODS

The main active ingredients of AMK and PLP were screened by the Traditional Chinese Medicine Systems Pharmacology (TCMSP) platform. A database of functional constipation targets was established by GeneCard and OMIM. An "ingredient-target" network map was constructed with Cytoscape software (version 3.7.1), and molecular docking analysis was performed on the components and genes with the highest scores. The rats in the normal group were given saline, and those in the other groups were given 10 mg/kg diphenoxylate once a day for 14 days. The serum and intestinal tissue levels of adenosine monophosphate (cAMP), protein kinase A (PKA), and adenylyl cyclase (AC) of the rats and aquaporin (AQP)1, AQP3, and AQP8 were measured.

RESULTS

AMK and PLP had a significant role in the regulation of targets in the treatment of functional constipation. After treatment with AMK, PLP, or mosapride, the serum and intestinal tissue levels of AC, cAMP, and PKA were significantly downregulated. Groups receiving AMK and PLP or mosapride exhibited a reduction in the level of AQP1, AQP3, and AQP8 to varying degrees.

CONCLUSION

Molecular docking analysis revealed that AMK and PLP had a significant role in the regulation of targets in the treatment of functional constipation. Studies have confirmed that AMK and PLP can also affect AC, cAMP, and PKA. AC, cAMP, and PKA in model rats were significantly downregulated. AQP expression is closely related to AC, cAMP, and PKA. AMK and PLP can reduce the expression of AQP1, AQP3, and AQP9 in the colon of constipated rats.

摘要

背景

本研究旨在揭示白术（AMK）和白芍（PLP）治疗功能性便秘的作用机制。

方法

通过中药系统药理学（TCMSP）平台筛选 AMK 和 PLP 的主要活性成分。通过 GeneCard 和 OMIM 建立功能性便秘靶点数据库。使用 Cytoscape 软件（版本 3.7.1）构建“成分-靶点”网络图，并对得分最高的成分和基因进行分子对接分析。正常组大鼠给予生理盐水，其余各组大鼠每日给予 10mg/kg 地芬诺酯 1 次，连续 14 天。测定大鼠血清和肠组织中一磷酸腺苷（cAMP）、蛋白激酶 A（PKA）和腺苷酸环化酶（AC）的水平，以及水通道蛋白（AQP）1、AQP3 和 AQP8 的水平。

结果

AMK 和 PLP 在调节功能性便秘治疗靶点方面具有显著作用。经 AMK、PLP 或莫沙必利治疗后，AC、cAMP 和 PKA 血清和肠组织水平均显著下调。AMK 和 PLP 组或莫沙必利组 AQP1、AQP3 和 AQP8 水平均有不同程度降低。

结论

分子对接分析表明，AMK 和 PLP 在调节功能性便秘治疗靶点方面具有显著作用。研究证实，AMK 和 PLP 还可以影响 AC、cAMP 和 PKA。模型大鼠 AC、cAMP 和 PKA 水平显著下调。AQP 的表达与 AC、cAMP 和 PKA 密切相关。AMK 和 PLP 可降低便秘大鼠结肠 AQP1、AQP3 和 AQP9 的表达。

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