The world is currently facing the COVID-19 pandemic, for which mild symptoms include fever and dry cough. In severe cases, it could lead to pneumonia and ultimately death in some instances. Moreover, the causative pathogen is highly contagious and there are no drugs or vaccines for it yet. The pathogen, SARS-CoV-2, is one of the human coronaviruses which was identified to infect humans first in December 2019. SARS-CoV-2 shares evolutionary relationship to other highly pathogenic viruses such as Severe Acute Respiratory Syndrome (SARS) and Middle East respiratory syndrome (MERS). We have exploited this similarity to model a target non-structural protein, NSP1, since it is implicated in the regulation of host gene expression by the virus and hijacking of host machinery. We next interrogated the capacity to repurpose around 2300 FDA-approved drugs and more than 3,00,000 small molecules of natural origin towards drug identification through virtual screening and molecular dynamics. Interestingly, we observed simple molecules like lactose, previously known anti-virals and few secondary metabolites of plants as promising hits. These herbal plants are already practiced in Ayurveda over centuries to treat respiratory problems and inflammation. Disclaimer: we would not like to recommend uptake of these small molecules for suspect COVID patients until it is approved by competent national or international authorities.

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从 FDA 批准的药物和天然来源的小分子中寻找潜在的 COVID-19 药物的计算搜索确定了几种抗病毒药物和植物产品

世界目前正面临 COVID-19 大流行，其轻微症状包括发烧和干咳。在严重的情况下，它可能导致肺炎，并在某些情况下最终导致死亡。此外，致病病原体具有高度传染性，目前尚无药物或疫苗。病原体 SARS-CoV-2 是一种人类冠状病毒，于 2019 年 12 月首次被确定感染人类。 SARS-CoV-2 与其他高致病性病毒如严重急性呼吸系统综合症 (SARS) 和中东呼吸综合征 (MERS)。我们利用这种相似性来模拟目标非结构蛋白 NSP1，因为它涉及病毒对宿主基因表达的调节和宿主机器的劫持。接下来，我们询问了通过虚拟筛选和分子动力学将大约 2300 种 FDA 批准的药物和超过 3,00,000 种天然来源的小分子重新用于药物鉴定的能力。有趣的是，我们观察到像乳糖这样的简单分子、以前已知的抗病毒药物和很少有植物次生代谢物是有希望的。几个世纪以来，这些草药植物已经在阿育吠陀中用于治疗呼吸系统问题和炎症。免责声明：在获得国家或国际主管部门批准之前，我们不建议为疑似 COVID 患者服用这些小分子。先前已知的抗病毒药物和很少有植物次生代谢物作为有希望的命中。这些草药植物已经在阿育吠陀中使用了几个世纪来治疗呼吸系统问题和炎症。免责声明：在获得国家或国际主管部门批准之前，我们不建议为疑似 COVID 患者服用这些小分子。先前已知的抗病毒药物和很少有植物次生代谢物作为有希望的命中。这些草药植物已经在阿育吠陀中使用了几个世纪来治疗呼吸系统问题和炎症。免责声明：在获得国家或国际主管部门批准之前，我们不建议为疑似 COVID 患者服用这些小分子。