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基于计算机的 SARS-CoV-2 主要蛋白酶和刺突蛋白药物再利用。

In Silico Drug Repurposing for SARS-CoV-2 Main Proteinase and Spike Proteins.

机构信息

Université de technologie de Compiègne, UPJV, CNRS, Enzyme and Cell Engineering, Centre de recherche Royallieu - CS 60 319 - 60 203 Compiègne Cedex, France.

Università degli Studi di Milano, Dipartimento di Scienze Farmaceutiche, Sezione di Chimica Generale e Organica "A. Marchesini", Via Venezian, 21 20133 Milano, Italy.

出版信息

J Proteome Res. 2020 Nov 6;19(11):4637-4648. doi: 10.1021/acs.jproteome.0c00383. Epub 2020 Sep 21.

DOI:10.1021/acs.jproteome.0c00383
PMID:32893632
原文链接:https://pmc.ncbi.nlm.nih.gov/articles/PMC7640956/
Abstract

The pandemic caused by SARS-CoV-2 is currently representing a major health and economic threat to humanity. So far, no specific treatment to this viral infection has been developed and the emergency still requires an efficient intervention. In this work, we used virtual screening to facilitate drug repurposing against SARS-CoV-2, targeting viral main proteinase and spike protein with 3000 existing drugs. We used a protocol based on a docking step followed by a short molecular dynamic simulation and rescoring by the Nwat-MMGBSA approach. Our results provide suggestions for prioritizing and/or tests of already available compounds.

摘要

由 SARS-CoV-2 引起的大流行目前对人类的健康和经济构成了重大威胁。到目前为止，尚未针对这种病毒感染开发出特定的治疗方法，紧急情况仍需要有效的干预。在这项工作中，我们使用虚拟筛选来促进针对 SARS-CoV-2 的药物再利用，针对病毒的主要蛋白酶和刺突蛋白使用 3000 种现有药物。我们使用了一种基于对接步骤的方案，然后进行短的分子动力学模拟，并通过 Nwat-MMGBSA 方法进行重新评分。我们的结果为优先考虑和/或测试现有化合物提供了建议。

https://cdn.ncbi.nlm.nih.gov/pmc/blobs/ab7e/8011983/1a3a67647226/pr0c00383_0005.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/ab7e/8011983/5e25f73a4efb/pr0c00383_0001.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/ab7e/8011983/01994d2e1c84/pr0c00383_0002.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/ab7e/8011983/682b8092d19f/pr0c00383_0003.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/ab7e/8011983/b553c41384b6/pr0c00383_0004.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/ab7e/8011983/1a3a67647226/pr0c00383_0005.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/ab7e/8011983/5e25f73a4efb/pr0c00383_0001.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/ab7e/8011983/01994d2e1c84/pr0c00383_0002.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/ab7e/8011983/682b8092d19f/pr0c00383_0003.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/ab7e/8011983/b553c41384b6/pr0c00383_0004.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/ab7e/8011983/1a3a67647226/pr0c00383_0005.jpg

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