Essential Oils as Antiviral Agents, Potential of Essential Oils to Treat SARS-CoV-2 Infection: An In-Silico Investigation
Essential Oils as Antiviral Agents, Potential of Essential Oils to Treat SARS-CoV-2 Infection: An In-Silico Investigation
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DOI：
10.3390/ijms21103426
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发表时间：
2020-05-01
影响因子：
5.6
通讯作者：
Setzer, William N.
中科院分区：
文献类型：
--
作者：
da Silva, Joyce Kelly R.;Baia Figueiredo, Pablo Luis;Setzer, William N.
精油已显示出作为抗多种致病病毒的抗病毒剂的前景。在这项工作中，我们假设精油成分可能与2019年严重急性呼吸综合征冠状病毒2（SARS-CoV-2）的关键蛋白质靶点相互作用。用SARS-CoV-2主要蛋白酶对171种挥发油组分进行分子对接分析（SARS-CoV-2 M-pro），SARS-CoV-2核糖核酸内切酶（SARS-CoV-2 Nsp 15/NendoU），SARS-CoV-2 ADP-核糖-1 "-磷酸酶（SARS-CoV-2 ADRP），SARS-CoV-2 RNA依赖性RNA聚合酶（SARS-CoV-2 RdRp）、SARS-CoV-2刺突蛋白（SARS-CoV-2 rS）的结合结构域和人血管紧张素转换酶（hACE 2）。与SARS-CoV-2 M-pro具有最佳标准化对接评分的化合物是倍半萜烯烃（E）-β-法呢烯。SARS-CoV Nsp 15/NendoU的最佳对接配体是（E，E）-alpha -法呢烯、（E）-beta -法呢烯和（E，E）-法呢醇。（E，E）-法尼醇与SARS-CoV-2 ADRP的对接放热最大。不幸的是，（E，E）-α-法呢烯、（E）-β-法呢烯和（E，E）-法呢醇与SARS-CoV-2靶标的对接能量与与其他蛋白质的对接能量相比相对较弱，因此不太可能与病毒靶标相互作用。然而，精油成分可能具有协同作用，精油可能增强其他抗病毒药物，或者它们可能提供COVID-19症状的一些缓解。
Essential oils have shown promise as antiviral agents against several pathogenic viruses. In this work we hypothesized that essential oil components may interact with key protein targets of the 2019 severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2). A molecular docking analysis was carried out using 171 essential oil components with SARS-CoV-2 main protease (SARS-CoV-2 M-pro), SARS-CoV-2 endoribonucleoase (SARS-CoV-2 Nsp15/NendoU), SARS-CoV-2 ADP-ribose-1 '' -phosphatase (SARS-CoV-2 ADRP), SARS-CoV-2 RNA-dependent RNA polymerase (SARS-CoV-2 RdRp), the binding domain of the SARS-CoV-2 spike protein (SARS-CoV-2 rS), and human angiotensin-converting enzyme (hACE2). The compound with the best normalized docking score to SARS-CoV-2 M-pro was the sesquiterpene hydrocarbon (E)-beta -farnesene. The best docking ligands for SARS-CoV Nsp15/NendoU were (E,E)-alpha -farnesene, (E)-beta -farnesene, and (E,E)-farnesol. (E,E)-Farnesol showed the most exothermic docking to SARS-CoV-2 ADRP. Unfortunately, the docking energies of (E,E)-alpha -farnesene, (E)-beta -farnesene, and (E,E)-farnesol with SARS-CoV-2 targets were relatively weak compared to docking energies with other proteins and are, therefore, unlikely to interact with the virus targets. However, essential oil components may act synergistically, essential oils may potentiate other antiviral agents, or they may provide some relief of COVID-19 symptoms.