药用植物及其成分在减轻新型冠状病毒肺炎方面的潜在作用:利用网络药理学和分子对接分析确定相关治疗靶点

Potential role of medicinal plants and their constituents in the mitigation of SARS-CoV-2: identifying related therapeutic targets using network pharmacology and molecular docking analyses.

作者信息

Shawky Eman, Nada Ahmed A, Ibrahim Reham S

机构信息

Department of Pharmacognosy, Faculty of Pharmacy, Alexandria University Alexandria 21521 Egypt

出版信息

RSC Adv. 2020 Jul 27;10(47):27961-27983. doi: 10.1039/d0ra05126h.

Abstract

Since the outbreak of Coronavirus disease (COVID-19) caused by SARS-CoV-2 in December 2019, there has been no vaccine or specific antiviral medication for treatment of the infection where supportive care and prevention of complications is the current management strategy. In this work, the potential use of medicinal plants and more than 16 500 of their constituents was investigated within two suggested therapeutic strategies in the fight against SARS-CoV-2 including prevention of SARS-CoV-2 RNA synthesis and replication, through targeting vital proteins and enzymes as well as modulation of the host's immunity through production of virulence factors. Molecular docking studies on the viral enzymes 3Clpro, PLpro and RdRp suggested rocymosin B, verbascoside, rutin, caftaric acid, luteolin 7-rutinoside, fenugreekine and cyanidin 3-(6''-malonylglucoside) as promising molecules for further drug development. Meanwhile, the medicinal plants , , , , , , , and were enriched in compounds with the multi-targets PTGS2, IL2, IL1b, VCAM1 and TNF such as quercetin, ursolic acid, kaempferol, isorhamnetin, luteolin, glycerrhizin and apigenin. Enriched pathways of the molecular targets included cytokine-cytokine receptor interaction, TNF signaling pathway, NOD-like receptor signaling pathway, Toll-like receptor signaling pathway, NF-kappa B signaling pathway and JAK-STAT3 signaling pathway which are all closely related to inflammatory, innate and adaptive immune responses. The present study identified natural compounds targeting SARS-CoV-2 for further and studies and emphasizes the potential role of medicinal plants in the mitigation of SARS-CoV-2.

摘要

自2019年12月严重急性呼吸综合征冠状病毒2(SARS-CoV-2)引发冠状病毒病(COVID-19)疫情以来,尚无用于治疗该感染的疫苗或特定抗病毒药物,目前的管理策略是支持性护理和预防并发症。在这项研究中,研究了药用植物及其16500多种成分在两种建议的治疗策略中对抗SARS-CoV-2的潜在用途,包括通过靶向关键蛋白质和酶来预防SARS-CoV-2 RNA的合成和复制,以及通过产生毒力因子来调节宿主免疫力。对病毒酶3Clpro、PLpro和RdRp的分子对接研究表明,岩藻糖霉素B、毛蕊花糖苷、芦丁、咖啡酸、木犀草素7-芸香糖苷、胡芦巴碱和花青素3-(6''-丙二酰葡萄糖苷)是进一步药物开发的有前景的分子。同时,药用植物、、、、、、、和富含具有多靶点PTGS2、IL2、IL1b、VCAM1和TNF的化合物,如槲皮素、熊果酸、山奈酚、异鼠李素、木犀草素、甘草甜素和芹菜素。分子靶点的富集途径包括细胞因子-细胞因子受体相互作用、TNF信号通路、NOD样受体信号通路、Toll样受体信号通路、NF-κB信号通路和JAK-STAT3信号通路,这些都与炎症、先天和适应性免疫反应密切相关。本研究确定了针对SARS-CoV-2的天然化合物,以供进一步和研究,并强调了药用植物在减轻SARS-CoV-2方面的潜在作用。

https://cdn.ncbi.nlm.nih.gov/pmc/blobs/b245/9055652/1e3484f868f6/d0ra05126h-f1.jpg

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