Faculty of Science, Molecular Chemistry and Natural Substances Laboratory, Moulay Ismail University of Meknes, Meknes, Morocco.
EST Khenifra, Sultan Moulay Sliman University, Khenifra, Morocco.
J Biomol Struct Dyn. 2021 May;39(8):2971-2979. doi: 10.1080/07391102.2020.1758790. Epub 2020 May 6.
The new Corona-virus, recently called the severe acute respiratory syndrome Coronavirus (SARS-CoV-2) appears for the first time in China and more precisely in Wuhan (December 2019). This disease can be fatal. Seniors, and people with other medical conditions (diabetes, heart disease…), may be more vulnerable and become seriously ill. This is why research into drugs to treat this infection remains essential in several research laboratories. Natural herbal remedies have long been the main, if not the only, remedy in the oral tradition for treating illnesses. Modern medicine has known its success thanks to traditional medicine, the effectiveness of which derives from medicinal plants. The objective of this study is to determine if the components of natural origin have an anti-viral effect and which can prevent humans from infection by this coronavirus using the most reliable method is molecular docking, which used to find the interaction between studied molecules and the protein, in our case we based on the inhibitor of Coronavirus (nCoV-2019) main protease. The results of molecular docking showed that among 67 molecules of natural origin, three molecules (Crocin, Digitoxigenin, and β-Eudesmol) are proposed as inhibitors against the coronavirus based on the energy types of interaction between these molecules and studied protein. [Formula: see text] Communicated by Ramaswamy H. SarmaHighlightsDetermine natural compounds that can have an anti-viral effect and which can prevent humans from infection by this coronavirus;Molecular docking to find interaction between the molecules studied and the receptor of COVID-19;The synthesis of these molecules and the evaluation of their activity against SARS-Cov-2 could be interesting.
新型冠状病毒，最近被称为严重急性呼吸系统综合征冠状病毒（SARS-CoV-2），首次出现在中国，更确切地说是在武汉（2019 年 12 月）。这种疾病可能是致命的。老年人和患有其他疾病（糖尿病、心脏病等）的人可能更容易受到影响，并变得病重。这就是为什么几个研究实验室仍然必须研究治疗这种感染的药物。天然草药疗法长期以来一直是治疗疾病的主要方法，如果不是唯一方法的话。现代医学得益于传统医学取得了成功，其有效性源自药用植物。本研究的目的是确定天然来源的成分是否具有抗病毒作用，以及使用最可靠的方法——分子对接，是否可以防止人类感染这种冠状病毒。在我们的案例中，我们基于冠状病毒（nCoV-2019）主要蛋白酶抑制剂，分子对接用于寻找研究分子与蛋白质之间的相互作用。研究结果表明，在 67 种天然来源的分子中，有三种分子（藏红花酸、洋地黄毒苷和β-桉叶醇）被提议作为冠状病毒抑制剂，这基于这些分子与研究蛋白之间相互作用的能量类型。[公式：见正文]通讯作者：Ramaswamy H. Sarma 亮点确定具有抗病毒作用并能预防人类感染这种冠状病毒的天然化合物；通过分子对接寻找研究分子与 COVID-19 受体之间的相互作用；这些分子的合成及其对 SARS-CoV-2 的活性评价可能会很有趣。
