The Inhibitory Effects of the Herbals Secondary Metabolites (7α-acetoxyroyleanone, Curzerene, Incensole, Harmaline, and Cannabidiol) on COVID-19: A Molecular Docking Study

Q3 Biochemistry, Genetics and Molecular Biology
Farshid Zargari, Mehdi Mohammadi, Alireza Nowroozi, Mohammad Hossein Morowvat, E. Nakhaei, Fatemeh Rezagholi
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引用次数: 0

Abstract

Since the COVID-19 outbreak in early 2020, researchers and studies are continuing to find drugs and/or vaccines against the disease. As shown before, medicinal plants can be very good sources against viruses because of their secondary compounds which may cure diseases and help in survival of patients. In the present study, we test and suggest the inhibitory potential of five herbal based extracts including 7α-acetoxyroyleanone, Curzerene, Incensole, Harmaline, and Cannabidiol with antivirus activity on the models of the significant antiviral targets for COVID-19 like spike glycoprotein, Papain-like protease (PLpro), non-structural protein 15 (NSP15), RNA-dependent RNA polymerase and core protease by molecular docking study. The Salvia rythida root was extracted, dried, and pulverized by a milling machine. The aqueous phase and the dichloromethane phase of the root extractive were separated by two-phase extraction using a separatory funnel. The separation was performed using the column chromatography method. The model of the important antivirus drug target of COVID-19 was obtained from the Protein Data Bank (PDB) and modified. TO study the binding difference between the studied molecules, the docking study was performed. These herbal compounds are extracted from Salvia rhytidea, Curcuma zeodaria, Frankincense, Peganum harmala, and Cannabis herbs, respectively. The binding energies of all compounds on COVID-19 main targets are located in the limited area of 2.22-5.30 kcal/mol. This range of binding energies can support our hypothesis for the presence of the inhibitory effects of the secondary metabolites of mentioned structures on COVID-19. Generally, among the investigated herbal structures, Cannabidiol and 7αacetoxyroyleanone compounds with the highest binding energy have the most inhibitory potential. The least inhibitory effects are related to the Curzerene and Incensole structures by the lowest binding affinity The general arrangement of the basis of the potential barrier of binding energies is in the order below: Cannabidiol > 7α-acetoxyroyleanone > Harmaline> Incensole > Curzerene. Finally, the range of docking scores for investigated herbal compounds on the mentioned targets indicates that the probably inhibitory effects on these targets obey the following order: main protease> RNA-dependent RNA polymerase> PLpro> NSP15> spike glycoprotein.
草药次生代谢物(7α-乙酰氧基木犀草酮、莪术烯、茵陈、哈马琳和大麻二酚)对 COVID-19 的抑制作用:分子对接研究
自 2020 年初爆发 COVID-19 以来,研究人员一直在寻找抗击该疾病的药物和/或疫苗。如前所述,药用植物是抗病毒的良好来源,因为它们的次生化合物可以治疗疾病并帮助患者存活。 在本研究中,我们通过分子对接研究,测试了 7α-acetoxyroyleanone 、Curzerene、Incensole、Harmaline 和 Cannabidiol 等五种草本植物提取物对 COVID-19 的重要抗病毒靶标(如穗糖蛋白、木瓜蛋白酶样蛋白酶 (PLpro)、非结构蛋白 15 (NSP15)、RNA 依赖性 RNA 聚合酶和核心蛋白酶)模型的抑制潜力,并提出了具有抗病毒活性的建议。 将丹参根提取、干燥并用粉碎机粉碎。用分离漏斗将根提取物的水相和二氯甲烷相进行两相萃取分离。分离采用柱层析法。从蛋白质数据库(PDB)中获取并修改了 COVID-19 这一重要抗病毒药物靶点的模型。为了研究研究分子之间的结合差异,进行了对接研究。 这些草药化合物分别提取自丹参、莪术、乳香、五加皮和大麻。所有化合物与 COVID-19 主要靶标的结合能均位于 2.22-5.30 kcal/mol 的有限范围内。这一结合能范围可以支持我们的假设,即上述结构的次生代谢物对 COVID-19 具有抑制作用。一般来说,在所研究的草药结构中,结合能最高的大麻二酚和 7αacetoxyroyleanone 化合物具有最大的抑制潜力。抑制作用最小的是结合亲和力最低的莪术和茵陈结构:大麻二酚 > 7α-acetoxyroyleanone > Harmaline> Incensole > Curzerene。最后,所研究的草药化合物在上述靶标上的对接得分范围表明,对这些靶标的抑制作用可能遵循以下顺序:主蛋白酶> RNA 依赖性 RNA 聚合酶> PLpro> NSP15> 穗糖蛋白。
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来源期刊
Recent patents on biotechnology
Recent patents on biotechnology Biochemistry, Genetics and Molecular Biology-Biotechnology
CiteScore
2.90
自引率
0.00%
发文量
51
期刊介绍: Recent Patents on Biotechnology publishes review articles by experts on recent patents on biotechnology. A selection of important and recent patents on biotechnology is also included in the journal. The journal is essential reading for all researchers involved in all fields of biotechnology.
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