基于网络药理学探讨金荞麦抗呼吸道合胞病毒作用机制

doi:10.3976/j.issn.1002-4026.2022.04.005

山东科学 ›› 2022, Vol. 35 ›› Issue (4): 28-37.doi: 10.3976/j.issn.1002-4026.2022.04.005

基于网络药理学探讨金荞麦抗呼吸道合胞病毒作用机制

杜海涛¹^,²(), 王平¹^,³^,^*(), 李娜², 韩莉¹, 丁洁², 胡亚楠²

1. 山东省中医药研究院,山东济南 250014
2. 山东中医药大学药学院,山东济南 250355
3. 天津大学精密测试技术及仪器国家重点实验室,天津 300072

收稿日期:2021-07-21 出版日期:2022-08-20 发布日期:2022-07-25
通信作者: 王平 E-mail:kkitdht@foxmail.com;wangpingjinan@163.com
作者简介:杜海涛(1996—),男,硕士,研究方向为中药药理学。E-mail: kkitdht@foxmail.com
基金资助:
山东省重大科技创新工程(2018CXGC1310);山东省重大科技创新工程(2020CXGC010505-04);山东省高校中药质量控制与全产业链建设协同创新中心项目(CYLXTCX2020-04);山东省高校中药质量控制与全产业链建设协同创新中心项目(CYLXTCX2021-01);山东省自然科学基金(ZR2020MH386);山东省自然科学基金(ZR2019MH134);政府间国际科技创新合作项目(2019YFE0117800);中央引导地方项目(YDZX20203700002055);泰山学者工程项目(ts201511074);全国中医药创新骨干人才培养项目

The mechanism underlying Fagopyri Dibotryis Rhizoma's action against respiratory syncytial virus using network pharmacology

DU Hai-tao¹^,²(), WANG Ping¹^,³^,^*(), LI Na², HAN Li¹, DING Jie², HU Ya-nan²

1. Shandong Academy of Chinese Medicine, Jinan 250014, China
2. School of Pharmaceutical Sciences, Shandong University of Traditional Chinese Medicine, Jinan 250355, China
3. State Key Laboratory of Precision Measurement Technology and Instruments, Tianjin University, Tianjin 300072, China

Received:2021-07-21 Online:2022-08-20 Published:2022-07-25
Contact: WANG Ping E-mail:kkitdht@foxmail.com;wangpingjinan@163.com

摘要/Abstract

摘要：

基于网络药理学筛选金荞麦抗呼吸道合胞病毒的核心作用成分及靶点,并使用芯片数据挖掘和分子对接做初步验证。通过中药系统药理学数据库与分析平台(traditional Chinese medicine systems pharmacology database and analysis platform,TCMSP)筛选核心作用成分,借助SwissTargetPrediction预测核心作用成分靶点,通过GeneCards、GenCLiP 3、NCBI获取呼吸道合胞病毒涉及肺炎靶点。经靶点映射生成交集靶点网络,并通过STRING、DAVID平台构建蛋白质-蛋白质相互作用(Protein-protein interaction,PPI)关系及核心富集通路,获取核心靶点与通路。使用GEO芯片数据挖掘及AutoDock Vina分子对接初步验证核心靶点的有效性。最终通过TCMSP筛选到金荞麦15个成分,经靶点映射发现金荞麦通过45个靶点发挥作用,通过PPI和KEGG(Kyoto encyclopedia of genes and genomes) 通路综合分析可得金荞麦发挥抗呼吸道合胞病毒的作用靶点为AKT1、VEGFA、PTGS2、SRC、EGFR、KDR、STAT3、BCL2等,数据挖掘和分子对接结果与预测基本一致,为进一步深入揭示其作用机制奠定了良好基础。

关键词: 网络药理学, 分子对接, 靶点, 呼吸道合胞病毒, 金荞麦

Abstract:

The core ingredients and targets of Fagopyri Dibotryis Rhizoma against respiratory syncytial virus (RSV) were screened using network pharmacology and verified via gene chip mining and molecular docking. The core ingredients were screened using the traditional Chinese medicine systems pharmacology database(TCMSP), targets of the core ingredients were predicted using SwissTargetPrediction, and targets of pneumonia-causing RSV were obtained using GeneCards, GenCLiP 3, and National Center for Biotechnology Information database. The intersection target network was generated via target mapping, and the protein-protein interaction (PPI) network and core enrichment Kyoto encyclopedia of genes and genomes (KEGG) pathway were constructed through STRING and DAVID platforms to obtain the core targets and pathways. Gene expression omnibus chip data mining and AutoDock Vina molecular docking were used to verify the effectiveness of the core targets. Fifteen components of Fagopyri Dibotryis Rhizoma were screened using TCMSP database. Furthermore, target mapping showed that Fagopyri Dibotryis Rhizoma had 45 targets. Through the comprehensive analysis of PPI network and KEGG pathway, the targets of Fagopyri Dibotryis Rhizoma against RSV were found to be AKT1, VEGFA, PTGS2, SRC, EGFR, KDR, STAT3, BCL2,etc. The results of data mining and molecular docking were basically consistent with the prediction. This study preliminarily predicted the main active components, targets, and related pathways of Fagopyri Dibotryis Rhizoma, which would prove to be beneficial in the treatment of RSV-induced diseases, and laid a good foundation for further revealing its mechanism.

Key words: network pharmacology, molecular docking, targets, respiratory syncytial virus, Fagopyri Dibotryis Rhizoma

中图分类号:

R285.5

杜海涛, 王平, 李娜, 韩莉, 丁洁, 胡亚楠. 基于网络药理学探讨金荞麦抗呼吸道合胞病毒作用机制[J]. 山东科学, 2022, 35(4): 28-37.

DU Hai-tao, WANG Ping, LI Na, HAN Li, DING Jie, HU Ya-nan. The mechanism underlying Fagopyri Dibotryis Rhizoma's action against respiratory syncytial virus using network pharmacology[J]. Shandong Science, 2022, 35(4): 28-37.

图/表 9

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NO	英文名	中文名	归类	Mol ID	分子量
01	Quercetin	槲皮素	黄酮	MOL000098	302.25
02	Eriodyctiol	圣草酚	黄酮	MOL002914	288.27
03	Isorhamnetin	异鼠李素	黄酮	MOL000354	316.28
04	Beta-sitosterol	β-谷甾醇	甾体	MOL000358	414.79
05	Sitosterol	谷甾醇	甾体	MOL000359	414.79
06	Procyanidin B1	原花青素B1	黄酮	MOL000004	578.56
07	(+)-Catechin	(+)-儿茶素	黄酮	MOL000492	290.29
08	Digallate	二没食子酸	鞣质	MOL000569	322.24
09	Luteolin	木犀草素	黄酮	MOL000006	286.25
10	Coumaroyltyramine	辣椒碱	酰胺	MOL000631	283.35
11	(-)-Catechin gallate	(-)-儿茶素没食子酸酯	黄酮	MOL006504	442.40
12	3-Methylquercetin	3-甲基槲皮素	黄酮	MOL007280	316.28
13	(-)-Epicatechin	(-)-表儿茶素	黄酮	MOL000073	290.29
14	3,8-dihydroxy-10-methoxy-5-h-isochromeno [4,,3-b]chromen-7-one	3,8-二羟基-10-甲氧基-5-h- 异色烯[4,3-b]色烯-7-酮	黄酮	MOL007301	312.29
15	(-)-catechin	(-)-儿茶素	黄酮	MOL000096	290.29

基于网络药理学探讨金荞麦抗呼吸道合胞病毒作用机制

The mechanism underlying Fagopyri Dibotryis Rhizoma's action against respiratory syncytial virus using network pharmacology

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