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Insight Derived from Molecular Docking and Molecular Dynamics Simulations into the Binding Interactions Between HIV-1 Protease Inhibitors and SARS-CoV-2 3CLpro

机译：从分子对接和分子动力学模拟衍生成HIV-1蛋白酶抑制剂和SARS-COV-2之间的结合相互作用的洞察力

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peng sang; Shuhui Tian; Zhaohui Meng; Liquan Yang;
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1. Computational design of novel fullerene analogues as potential HIV-1 PR inhibitors: Analysis of the binding interactions between fullerene inhibitors and HIV-1 PR residues using 3D QSAR, molecular docking and molecular dynamics simulations. [J] . Durdagi S, Mavromoustakos T, Chronakis N, Bioorganic and medicinal chemistry . 2008,第23期

机译：作为潜在的HIV-1 PR抑制剂的新型富勒烯类似物的计算设计：使用3D QSAR，分子对接和分子动力学模拟分析富勒烯抑制剂与HIV-1 PR残基之间的结合相互作用。
2. DESIGNING AND COMPUTATIONAL STUDY OF SOME NOVEL LAMIVUDINE ANALOGUES AS POTENTIAL HIV-1 REVERSE TRANSCRIPTASE INHIBITORS: ANALYSIS OF THE BINDING INTERACTIONS USING QSAR, MOLECULAR DOCKING AND MOLECULAR DYNAMICS SIMULATION STUDY [J] . SOUMENDRANATH BHAKAT, BHAVANIPRASAD VIPPERLA International Journal of Pharmacy and Pharmaceutical Sciences . 2013,第1期

机译：某些新型拉米夫定类似物作为潜在HIV-1逆转录酶抑制剂的设计和计算研究：使用QSAR，分子对接和分子动力学模拟研究对结合相互作用进行分析
3. Structural and binding insights into HIV-1 protease and P2-ligand interactions through molecular dynamics simulations, binding free energy and principal component analysis [J] . Karnati Konda Reddy, Wang Yixuan Journal of molecular graphics & modelling . 2019,第期

机译：通过分子动力学模拟的HIV-1蛋白酶和P2-配体相互作用的结构和结合洞察力，结合自由能和主要成分分析
4. Coarse-grained Molecular Dynamics of Inhibitors Binding into HIV-1 Protease [C] . Dechang Li, Baohua Ji, Ming S. Liu, World congress on medical physics and biomedical engineering;International congress of the IUPESM . 2011

机译：抑制剂结合到HIV-1蛋白酶的粗粒分子动力学。
5. 1alpha,25-dihydroxyvitamin D3 Agonist and Histone Deacetylase Inhibitor Bifunctional Ligand Discovery Virtual Docking, Synthesis, Fluorescence Polarization-Based Screening, and Molecular Dynamics Simulations . [D] . Burger, Melanie C. 2011

机译：1alpha，25-dihydroxyvitamin D3激动剂和组蛋白脱乙酰基酶抑制剂双功能配体的发现虚拟对接，合成，基于荧光偏振的筛选和分子动力学模拟。
6. Possibility of HIV-1 protease inhibitors-clinical trial drugs as repurposed drugs for SARS-CoV-2 main protease: a molecular docking molecular dynamics and binding free energy simulation study [O] . Iruthayaraj Ancy, Mugudeeswaran Sivanandam, Poomani Kumaradhas -1

机译：HIV-1蛋白酶抑制剂的可能性 - 临床试验药物作为SARS-COV-2主要蛋白酶的重新灌注药物：分子对接分子动力学和结合无能量模拟研究
7. Possibility of HIV-1 protease inhibitors-clinical trial drugs as repurposed drugs for SARS-CoV-2 main protease: a molecular docking, molecular dynamics and binding free energy simulation study [O] . Iruthayaraj Ancy, Mugudeeswaran Sivanandam, Poomani Kumaradhas 2020

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8. Insights into the Structural Function of the Complex of HIV-1 Protease with TMC-126: Molecular Dynamics Simulations and Free-Energy Calculations. [R] . Li, D., Han, J. G., Chen, H., 2012

机译：用TmC-126对HIV-1蛋白酶复合物的结构功能的见解：分子动力学模拟和自由能计算。

Insight Derived from Molecular Docking and Molecular Dynamics Simulations into the Binding Interactions Between HIV-1 Protease Inhibitors and SARS-CoV-2 3CLpro

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