基于分子对接发现抗SARS-CoV-2的潜在天然化合物
首发时间:2020-09-09
摘要:目的 筛选靶向新型冠状病毒(SARS-CoV-2)S蛋白的天然小分子化合物。方法 采用同源模建方法,以同源性高的SARS-CoV的刺突糖蛋白(S蛋白)为模板,建立SARS-CoV-2-S蛋白的三维空间结构并进行优化。利用Glide方法进行分子对接,从TCM Database数据库中筛选与SARS-CoV-2-S蛋白具有潜在结合能力的天然化合物小分子。结果 研究对接结果发现,对接打分值排名前10的化合物分别来自植物牛蒡子、蛇菰、石蒜、红萝卜、黄水仙、番荔枝。结论 通过基于分子对接的虚拟筛选得到了与SARS-CoV-2-S蛋白具有潜在相互作用的化合物,这些天然化合物的来源植物普遍具有清热解毒、宣肺祛痰的功效,且有抑制不同病毒的作用报道。本次筛选结果为后续的活性测试及药物开发节省了大量的时间和成本。
关键词: 新型冠状病毒 新型冠状病毒肺炎 同源模建 分子对接
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Discovery of potential natural compounds against Sars-CoV-2 based on molecular docking
Abstract:Objective To screen natural small molecular compounds for novel coronavirus (SARS-CoV-2) S protein. Methods The three-dimensional structure of SARS-CoV-2-S prDiscovery of potential natural compounds against Sars-CoV-2 based on molecular dockingotein was constructed and optimized by homologous modeling using the spike glycoprotein (S protein) of SARS-CoV as the template. The small natural compounds with potential binding ability to SARS-CoV-2-S protein were screened from TCM database by molecular docking carried out by Glide. Results Docking results showed that the top 10 scored compounds were derived from Fructus Arctii, Balanophora Japonica MAKINO, Lycoris radiata, Garden radish, Narcissus pseudonarcissus, and Annona montana L. Conclusion The present study found the compounds with potential interaction activity with SARS-CoV-2-S protein through virtual screening based on molecular docking. The source plants of these natural compounds generally have the functions of clearing away heat and toxin, promoting lung and eliminating phlegm, and have been reported the effects of inhibiting different viruses. This work saves a lot of time and cost for the subsequent test and drug development. In this paper……….. (10 Points, Times New Roman)
Keywords: SARS-CoV-2, coronavirus disease-2019 , homology modeling, molecular docking
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基于分子对接发现抗SARS-CoV-2的潜在天然化合物
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