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基于网络药理学的茵陈蒿汤活性化合物及关键通路的鉴定。

Identification of the active compounds and significant pathways of yinchenhao decoction based on network pharmacology.

机构信息

Center for Drug Clinical Research, Shanghai University of Traditional Chinese Medicine, Shanghai 201203, P.R. China.

School of Chinese Medicine, Li Ka Shing Faculty of Medicine, The University of Hong Kong, Hong Kong, SAR, P.R. China.

出版信息

Mol Med Rep. 2017 Oct;16(4):4583-4592. doi: 10.3892/mmr.2017.7149. Epub 2017 Aug 2.

Abstract

Yinchenhao decoction (YCHD) is a traditional Chinese medicine formulation, which has been widely used for the treatment of jaundice for 2,000 years. Currently, YCHD is used to treat various liver disorders and metabolic diseases, however its chemical/pharmacologic profiles remain to be elucidated. The present study identified the active compounds and significant pathways of YCHD based on network pharmacology. All of the chemical ingredients of YCHD were retrieved from the Traditional Chinese Medicine Systems Pharmacology database. Absorption, distribution, metabolism and excretion screening with oral bioavailability (OB) screening, drug‑likeness (DL) and intestinal epithelial permeability (Caco‑2) evaluation were applied to discover the bioactive compounds in YCHD. Following this, target prediction, pathway identification and network construction were employed to clarify the mechanism of action of YCHD. Following OB screening, and evaluation of DL and Caco‑2, 34 compounds in YCHD were identified as potential active ingredients, of which 30 compounds were associated with 217 protein targets. A total of 31 significant pathways were obtained by performing enrichment analyses of 217 proteins using the JEPETTO 3.x plugin, and 16 classes of gene‑associated diseases were revealed by performing enrichment analyses using Database for Annotation, Visualization and Integrated Discovery v6.7. The present study identified potential active compounds and significant pathways in YCHD. In addition, the mechanism of action of YCHD in the treatment of various diseases through multiple pathways was clarified.

摘要

茵陈蒿汤(YCHD)是一种中药方剂,已有 2000 多年的治疗黄疸的历史。目前,YCHD 用于治疗各种肝脏疾病和代谢性疾病,但它的化学/药理学特征仍有待阐明。本研究基于网络药理学方法鉴定了 YCHD 的活性化合物和重要途径。从中药系统药理学数据库中检索到 YCHD 的所有化学成分。采用口服生物利用度(OB)筛选、药物相似性(DL)和肠上皮通透性(Caco-2)评价进行吸收、分布、代谢和排泄筛选,以发现 YCHD 中的生物活性化合物。之后,进行了靶标预测、途径鉴定和网络构建,以阐明 YCHD 的作用机制。经过 OB 筛选和 DL 和 Caco-2 评价,从 YCHD 中鉴定出 34 种潜在的活性成分,其中 30 种与 217 种蛋白质靶标相关。通过使用 JEPETTO 3.x 插件对 217 种蛋白质进行富集分析,获得了 31 条重要途径,通过使用数据库 for Annotation、Visualization and Integrated Discovery v6.7 进行富集分析,揭示了 16 类与基因相关的疾病。本研究鉴定了 YCHD 的潜在活性化合物和重要途径。此外,阐明了 YCHD 通过多种途径治疗各种疾病的作用机制。

https://cdn.ncbi.nlm.nih.gov/pmc/blobs/d948/5646998/f959d056d326/MMR-16-04-4583-g01.jpg

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