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Nelfinavir was predicted to be a potential inhibitor of 2019

发布日期:2020-01-31 19:54 来源:网络 作者:Zhijian Xu 浏览次数:
Zhijian Xu, Cheng Peng, Yulong Shi, Zhengdan Zhu, Kaijie Mu, Xiaoyu Wang, Weiliang Zhu
doi: https://doi.org/10.1101/2020.01.27.921627

  Abstract

2019-nCov has caused more than 80 deaths as of 27 January 2020 in China, and infection cases have been reported in more than 10 countries. However, there is no approved drug to treat the disease. 2019-nCov Mpro is a potential drug target to combat the virus. We built homology models based on SARS Mpro structures, and docked 1903 small molecule drugs to the models. Based on the docking score and the 3D similarity of the binding mode to the known Mpro ligands, 4 drugs were selected for binding free energy calculations. Both MM/GBSA and SIE methods voted for nelfinavir, with the binding free energy of −24.69±0.52 kcal/mol and −9.42±0.04 kcal/mol, respectively. Therefore, we suggested that nelfinavir might be a potential inhibitor against 2019-nCov Mpro.
 

  2019-nCov在中国造成多例死亡,并且在10多个国家/地区报告了感染病例。但是,目前没有批准的药物可以治疗这种疾病。2019-nCov的Mpro蛋白是对抗该病毒的潜在药物靶标。
  中科院上海药物研究所研究人员建立了基于SARS Mpro结构的同源性模型,并将1903种小分子药物与模型对接。根据对接得分以及与已知Mpro配体结合模式的3D相似性,4种药物被选出用于结合自由能计算。
  MM/GBSA和SIE方法均筛选出奈非那韦(nelfinavir),其结合自由能分别为-24.69±0.52 kcal/mol和-9.42±0.04 kcal/mol。因此,研究人员认为奈非那韦可能是对抗2019-nCov Mpro的潜在抑制剂。

Nelfinavir was predicted to be a potential inhibitor of 2019-nCov main protease by an integrative approach combining homology modelling, molecular docking and binding free energy calculation

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