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基于网络药理学和分子对接分析，连花清瘟胶囊表明 Akt1 是治疗和预防 COVID-19 的一个潜在靶点。

Network pharmacology and molecular docking analyses on Lianhua Qingwen capsule indicate Akt1 is a potential target to treat and prevent COVID-19.

机构信息

Department of Urology, Tongji Hospital, Tongji Medical College, Huazhong University of Science and Technology, Wuhan, China.

出版信息

Cell Prolif. 2020 Dec;53(12):e12949. doi: 10.1111/cpr.12949. Epub 2020 Nov 3.

DOI:10.1111/cpr.12949
PMID:33140889
原文链接:https://pmc.ncbi.nlm.nih.gov/articles/PMC7705900/
Abstract

OBJECTIVES

Coronavirus disease 2019 (COVID-19) is rapidly spreading worldwide. Lianhua Qingwen capsule (LQC) has shown therapeutic effects in patients with COVID-19. This study is aimed to discover its molecular mechanism and provide potential drug targets.

MATERIALS AND METHODS

An LQC target and COVID-19-related gene set was established using the Traditional Chinese Medicine Systems Pharmacology database and seven disease-gene databases. Gene ontology (GO), Kyoto Encyclopedia of Genes and Genomes (KEGG) enrichment analysis and protein-protein interaction (PPI) network were performed to discover the potential mechanism. Molecular docking was performed to visualize the patterns of interactions between the effective molecule and targeted protein.

RESULTS

A gene set of 65 genes was generated. We then constructed a compound-target network that contained 234 nodes of active compounds and 916 edges of compound-target pairs. The GO and KEGG indicated that LQC can act by regulating immune response, apoptosis and virus infection. PPI network and subnetworks identified nine hub genes. The molecular docking was conducted on the most significant gene Akt1, which is involved in lung injury, lung fibrogenesis and virus infection. Six active compounds of LQC can enter the active pocket of Akt1, namely beta-carotene, kaempferol, luteolin, naringenin, quercetin and wogonin, thereby exerting potential therapeutic effects in COVID-19.

CONCLUSIONS

The network pharmacological strategy integrates molecular docking to unravel the molecular mechanism of LQC. Akt1 is a promising drug target to reduce tissue damage and help eliminate virus infection.

摘要

目的

新型冠状病毒肺炎（COVID-19）在全球范围内迅速蔓延。连花清瘟胶囊（LQC）已在 COVID-19 患者中显示出治疗效果。本研究旨在发现其分子机制并提供潜在的药物靶点。

材料与方法

使用中药系统药理学数据库和七个疾病基因数据库建立了 LQC 靶点和 COVID-19 相关基因集。进行基因本体论（GO）、京都基因与基因组百科全书（KEGG）富集分析和蛋白质-蛋白质相互作用（PPI）网络分析，以发现潜在的机制。进行分子对接以可视化有效分子与靶向蛋白之间相互作用的模式。

结果

生成了一个包含 65 个基因的基因集。然后我们构建了一个化合物-靶标网络，其中包含 234 个活性化合物节点和 916 个化合物-靶标对。GO 和 KEGG 表明 LQC 可以通过调节免疫反应、细胞凋亡和病毒感染来发挥作用。PPI 网络和子网络确定了 9 个关键基因。对最显著的基因 Akt1 进行了分子对接，该基因参与肺损伤、肺纤维化和病毒感染。LQC 的六种活性化合物可以进入 Akt1 的活性口袋，即β-胡萝卜素、山柰酚、木樨草素、柚皮苷、槲皮素和黄芩素，从而在 COVID-19 中发挥潜在的治疗作用。

结论

网络药理学策略结合分子对接揭示了 LQC 的分子机制。Akt1 是一个有前途的药物靶点，可以减少组织损伤并有助于消除病毒感染。

https://cdn.ncbi.nlm.nih.gov/pmc/blobs/9b76/7705900/6018171cf22c/CPR-53-e12949-g006.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/9b76/7705900/a647e83547ea/CPR-53-e12949-g001.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/9b76/7705900/ee9342009557/CPR-53-e12949-g002.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/9b76/7705900/fd86133bba15/CPR-53-e12949-g003.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/9b76/7705900/7161380cd601/CPR-53-e12949-g004.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/9b76/7705900/597aa6b129b6/CPR-53-e12949-g005.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/9b76/7705900/6018171cf22c/CPR-53-e12949-g006.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/9b76/7705900/a647e83547ea/CPR-53-e12949-g001.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/9b76/7705900/ee9342009557/CPR-53-e12949-g002.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/9b76/7705900/fd86133bba15/CPR-53-e12949-g003.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/9b76/7705900/7161380cd601/CPR-53-e12949-g004.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/9b76/7705900/597aa6b129b6/CPR-53-e12949-g005.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/9b76/7705900/6018171cf22c/CPR-53-e12949-g006.jpg

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