The novel coronavirus, 2019-nCoV, has led to a major pandemic in 2020 and is responsible for more than 2.9 million officially recorded deaths worldwide. As well as synthetic anti-viral drugs, there is also a need to explore natural herbal remedies. The Traditional Chinese Medicines (TCMs) system has been used for thousands of years for the prevention, diagnosis, and treatment of several chronic diseases. In this paper, we performed an in silico molecular docking and interaction analysis of TCMs against SARS-CoV-2 receptor RNA-dependent RNA polymerase (RdRp). We obtained the 5 most effective plant compounds which had a better binding affinity towards the target receptor protein. These compounds areforsythoside A, rutin, ginkgolide C, icariside II, and nolinospiroside E. The top-ranked compound, based on docking score, was nolinospiroside, a glycoside found in Ophiopogon japonicas that has antioxidant properties. Protein-ligand interaction analysis discerned that nolinospiroside formed a strong bond between ARG 349 of the protein receptor and the carboxylate group of the ligand, forming a stable complex. Hence, nolinospiroside could be deployed as a lead compound against SARS-CoV-2 infection that can be further investigated for its potential benefits in curbing the viral infection.

新型冠状病毒2019-nCoV导致2020年发生大流行，并导致全球290万例正式记录的死亡。除合成抗病毒药物外，还需要探索天然草药。中医（TCM）系统已经用于预防，诊断和治疗多种慢性疾病已有数千年的历史了。在本文中，我们对SARS-CoV-2受体RNA依赖性RNA聚合酶（RdRp）进行了中药的计算机分子对接和相互作用分析。我们获得了对目标受体蛋白具有更好结合亲和力的5种最有效的植物化合物。这些化合物是杀虫菊酯A，芦丁，银杏内酯C，icariside II和NolinospirosideE。根据对接分数，排名最高的化合物是nolinospiroside，具有抗氧化特性的麦冬。蛋白质-配体相互作用分析表明，去甲螺糖苷在蛋白质受体的ARG 349与配体的羧酸酯基团之间形成了牢固的键，从而形成了稳定的复合物。因此，Nolinospiroside可以作为抗SARS-CoV-2感染的先导化合物进行部署，可以进一步研究其在遏制病毒感染中的潜在益处。