Mahmoudi Samira, Balmeh Negar, Mohammadi Niloofar, Sadeghian-Rizi Tahereh
Department of Microbial Biotechnology, Faculty of Biological Sciences, Tehran North Branch, Islamic Azad University, Tehran, Iran.
Department of Cell and Molecular Biology, Faculty of Biology, Nour Danesh Institution of Higher Education, Meymeh, Iran.
Avicenna J Med Biotechnol. 2021 Jul-Sep;13(3):107-115. doi: 10.18502/ajmb.v13i3.6370.
The cause of COVID-19 global pandemic is SARS-CoV-2. Given the outbreak of this disease, it is so important to find a treatment. One strategy to cope with COVID-19 is to use the active ingredients of medicinal plants. In this study, the effect of active substances was surveyed in inhibiting four important druggable targets, including S protein, 3CLpro, RdRp, and N protein. RdRp controls the replication of SARS-CoV-2 and is crucial for its life cycle. 3CLpro is the main protease of the virus and could be another therapeutic target. Moreover, N protein and S protein are responsible for SARS-CoV-2 assembly and attaching, respectively.
The 3D structures of herbal active ingredients were prepared and docked with the mentioned SARS-CoV-2 proteins to obtain their affinity. Then, available antiviral drugs introduced in other investigations were docked using similar tools and compared with the results of this study. Finally, other properties of natural compounds were uncovered for drug designing.
The outcomes of the study revealed that Linarin, Amentoflavone, (-)-Catechin Gallate and Hypericin from , , , and had the highest affinity for these basic proteins and in some cases, their affinity was much higher than antiviral medicines.
In addition to having high affinity, these herb active ingredients have antioxidant, vasoprotective, anticarcinogenic, and antiviral properties. Therefore, they can be used as extremely safe therapeutic compounds in drug design studies to control COVID-19.
新型冠状病毒肺炎全球大流行的病原体是严重急性呼吸综合征冠状病毒2（SARS-CoV-2）。鉴于该疾病的爆发，找到一种治疗方法非常重要。应对新型冠状病毒肺炎的一种策略是使用药用植物的活性成分。在本研究中，考察了活性物质对四种重要的可成药靶点的抑制作用，包括S蛋白、3C样蛋白酶（3CLpro）、RNA依赖性RNA聚合酶（RdRp）和核衣壳蛋白（N蛋白）。RdRp控制SARS-CoV-2的复制，对其生命周期至关重要。3CLpro是该病毒的主要蛋白酶，可能是另一个治疗靶点。此外，N蛋白和S蛋白分别负责SARS-CoV-2的组装和附着。
制备草药活性成分的三维结构，并与上述SARS-CoV-2蛋白进行对接以获得它们的亲和力。然后，使用类似工具对接其他研究中引入的现有抗病毒药物，并与本研究结果进行比较。最后，揭示天然化合物的其他性质以用于药物设计。
研究结果表明，来自[具体植物1]、[具体植物2]、[具体植物3]和[具体植物4]的蒙花苷、穗花杉双黄酮、（-）-没食子儿茶素和金丝桃素对这些基础蛋白具有最高的亲和力，在某些情况下，它们的亲和力远高于抗病毒药物。
这些草药活性成分除了具有高亲和力外，还具有抗氧化、血管保护、抗癌和抗病毒特性。因此，它们可作为极其安全的治疗性化合物用于药物设计研究以控制新型冠状病毒肺炎。
