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Recognition of Potential COVID-19 Drug Treatments through the Study of Existing Protein–Drug and Protein–Protein Structures: An Analysis of Kinetically Active Residues

机译：通过研究现有的蛋白质 - 药物和蛋白质 - 蛋白质结构来识别潜在的CoVid-19药物治疗方法：分析动力学活性残留物

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We report the results of our in silico study of approved drugs as potential treatments for COVID-19. The study is based on the analysis of normal modes of proteins. The drugs studied include chloroquine, ivermectin, remdesivir, sofosbuvir, boceprevir, and α-difluoromethylornithine (DMFO). We applied the tools we developed and standard tools used in the structural biology community. Our results indicate that small molecules selectively bind to stable, kinetically active residues and residues adjoining them on the surface of proteins and inside protein pockets, and that some prefer hydrophobic sites over other active sites. Our approach is not restricted to viruses and can facilitate rational drug design, as well as improve our understanding of molecular interactions, in general.

机译：我们将我们在批准药物的硅研究中报告了我们对Covid-19的潜在治疗的结果。该研究基于蛋白质正常模式的分析。所研究的药物包括氯喹，伊维菌素，雷丝虫，Sofosbuvir，Boceprevir和α-二氟甲基胺（DMFO）。我们应用了我们开发的工具和结构生物学社区中使用的标准工具。我们的结果表明，小分子选择性地结合在蛋白质表面和内部蛋白质袋中邻接它们的稳定，动力学活性残基和残基，以及一些优选在其他活性位点上的疏水位点。我们的方法不仅限于病毒，可以促进合理的药物设计，以及改善我们对分子相互作用的理解。

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期刊名称 Biomolecules
作者
Ognjen Perišić;
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作者单位

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年(卷),期 2020(10),9
年度 2020
页码 1346
总页数 26
原文格式 PDF
正文语种
中图分类生物学;
关键词
COVID-19; proteins; normal-modes; protein–drug interactions; chloroquine; ivermectin; remdesivir; sofosbuvir; boceprevir; α-difluoromethylornithine (DMFO); spike glycoprotein;

机译：covid-19;蛋白质;正常模式;蛋白质 - 药物相互作用;氯喹;伊甲素;雷代素;sofosbuvir;Boceprevir;α-二氟甲基胺（DMFO）;穗糖蛋白;

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专利

1. Identification of a druggable binding pocket in the spike protein reveals a key site for existing drugs potentially capable of combating Covid-19 infectivity [J] . Elliot D. Drew, Robert W. Janes BMC Cell Biology . 2020,第1期

机译：钉蛋白中的可药剂结合口袋的鉴定显示出可能能够打击Covid-19感染性的现有药物的关键部位
2. Identification Potential Drug Targets in Leishmania Donovani Using Protein-Protein Interaction Network (PPIN) Analysis and Molecular Dynamics Knock-Out Studies [J] . Dhusia Kalyani, Maurya Ranjit, Yadav Pramod Protein Science: A Publication of the Protein Society . 2018,第S1期

机译：使用蛋白质 - 蛋白质相互作用网络（PPIN）分析和分子动力学淘汰研究鉴定Leishmania Donovani的潜在药物靶标
3. DNA bindings of a novel anticancer drug, trans-[PtCl2 (isopropylamine)(3-picoline)], and kinetic competition of purine bases with protein residues in the bifunctional substitutions: a theoretical DFT study [J] . Yan Gao, Lixin Zhou Theoretical chemistry accounts . 2009,第5a6期

机译：新型抗癌药物反式-[PtCl2（异丙胺）（3-甲基吡啶）]的DNA结合以及嘌呤碱基与双功能取代中蛋白质残基的动力学竞争：理论DFT研究
4. Phosphoproteomic Analysis of Drug-Resistant Gastric Cancer Cells: Running title - MRM-Based Quantitative Analysis of Phosphosignaling Proteins with Response to Anti-IGF1R Antibody Drug Treatment [C] . Yong Yook Lee, Byoung-Kyu Cho, Minjueng Kang, American Society for Mass Spectrometry Conference on Mass Spectrometry and Allied Topics . 2012

机译：抗药性胃癌细胞的磷蛋白蛋白质分析：抗IGF1R抗体药物治疗抗IGF1R抗体药物治疗的磷酸术 - MRM的定量分析
5. Protein-protein recognition: Structure, energetics and drug design. [D] . Che, Ye. 2003

机译：蛋白质-蛋白质识别：结构，能量学和药物设计。
6. Identification of a druggable binding pocket in the spike protein reveals a key site for existing drugs potentially capable of combating Covid-19 infectivity [O] . Elliot D. Drew, Robert W. Janes -1

机译：刺突蛋白中可药用结合口袋的鉴定揭示了潜在能够抵抗Covid-19传染性的现有药物的关键位点
7. Recognition of Potential COVID-19 Drug Treatments through the Study of Existing Protein–Drug and Protein–Protein Structures: An Analysis of Kinetically Active Residues [O] . Ognjen Perišić 2020

机译：通过研究现有的蛋白质 - 药物和蛋白质 - 蛋白质结构来识别潜在的CoVid-19药物治疗方法：分析动力学活性残留物

Recognition of Potential COVID-19 Drug Treatments through the Study of Existing Protein–Drug and Protein–Protein Structures: An Analysis of Kinetically Active Residues

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