背景:自2020年初COVID-19爆发以来,研究人员和研究人员正在继续寻找针对该疾病的药物和/或疫苗。如前所述,药用植物是很好的抗病毒来源,因为它们的次级化合物可以治愈疾病,帮助患者生存。在该领域中所提交的专利有增长的趋势。
目的:在本研究中,我们测试并建议五种草药提取物的抑制潜力,包括7α-乙酰氧基丙酮,Curzerene,英美素,Harmaline,和大麻二酚对COVID-19的重要抗病毒靶标模型具有抗病毒活性,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的分子对接研究.
方法:提取丹参根,干,用铣床粉碎。使用分液漏斗通过两相萃取分离根提取物的水相和二氯甲烷相。使用柱色谱法进行分离。从卵白质数据库(PDB)获得并修改了COVID-19重要抗病毒药物靶点的模子。为了研究所研究分子之间的结合差异,进行对接研究.
结果:这些草药化合物是从丹参中提取的,姜黄,乳香,Harmala-Poganumharmala,和大麻草药,分别。所有化合物对COVID-19主要靶标的结合能位于2.22-5.30kcal/mol的有限区域内。这个范围的结合能可以支持我们关于上述结构的次级代谢物对COVID-19存在抑制作用的假设。一般来说,在调查的草药结构中,具有最高结合能的大麻二酚和7α-乙酰氧基丙酮化合物具有最大的抑制潜力。最小的抑制作用通过最低的结合亲和力与Curzerene和Incen素结构相关。
结论:结合能的势垒基础的总体排列顺序如下:大麻二酚>7α-乙酰氧基芳酮>Harmaline>因乐素>Curzerene。最后,研究的草药化合物在上述靶标上的对接得分范围表明,对这些靶标的可能抑制作用遵循以下顺序:主要蛋白酶>RNA依赖性RNA聚合酶>PLpro>NSP15>刺突糖蛋白。
BACKGROUND: 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. There is a growing trend in the filed patents in this field.
OBJECTIVE: 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.
METHODS: 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.
RESULTS: 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 7α- acetoxyroyleanone 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.
CONCLUSIONS: 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.