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基于分子对接发现抗SARS-CoV-2的潜在天然化合物

发表时间:2021-09-30  浏览量:398  下载量:33
全部作者: 席莉莉,石阿茜,沈阗阗,秦红岩,李加忠,雒馨怡,魏玉辉
作者单位: 兰州大学第一医院国家药物临床试验机构办公室;兰州大学第一医院药剂科;兰州大学第一临床医学院;兰州大学药学院
摘 要: 目的:筛选靶向新型冠状病毒(SARS-CoV-2)刺突糖蛋白(S蛋白)(记为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,从中药化学成分数据库(TCM database)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与SARS-CoV-2-S蛋白具有潜在相互作用的化合物,这些化合物均来源于具有清热解毒、宣肺祛痰功效的植物,且这些植物具有一定的抗病毒活性。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: 药学其他学科;同源模建;分子对接;新型冠状病毒
Title: Discovery of potential natural compounds against SARS-CoV-2 based on molecular docking
Author: XI Lili, SHI Axi, SHEN Tiantian, QIN Hongyan, LI Jiazhong, LUO Xinyi, WEI Yuhui
Organization: Office of Institution of Drug Clinical Trial, The First Hospital of Lanzhou University; Department of Pharmacy, The First Hospital of Lanzhou University; The First Clinical Medical College, Lanzhou University; School of Pharmacy, Lanzhou University
Abstract: Objective: To screen natural small molecular compounds targeting to novel coronavirus (SARS-CoV-2) spike glycoprotein (S protein). Methods: The three-dimensional structure of SARS-CoV-2-S protein was constructed and optimized by homology modeling using the S protein of SARS-CoV as the template. The natural small molecular 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. These compounds are derived from plants with the effects of clearing heat and detoxification, dispersing lung and eliminating phlegm, and these plants have certain antiviral activity. This work saves a lot of time and cost for the subsequent test and drug development.
Key words: other subjects of pharmacy; homology modeling; molecular docking; SARS-CoV-2
发表期数: 2021年9月第3期
引用格式: 席莉莉,石阿茜,沈阗阗,等. 基于分子对接发现抗SARS-CoV-2的潜在天然化合物[J]. 中国科技论文在线精品论文,2021,14(3):402-407.
 
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