Virtual Screening of Chinese Medicine Small Molecule Compounds Targeting SARS-CoV-2 3CL Protease (3CL pro)

He Qingxiu; Chen Xin; Yang Xi; Li Guangpin; Gu Haiqiong; Chu Han; Lin Zhihua; Wang Yuanqiang

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Virtual Screening of Chinese Medicine Small Molecule Compounds Targeting SARS-CoV-2 3CL Protease (3CL pro)

机译：中药的虚拟筛选靶向SARS-COV-2 3CL蛋白酶的小分子化合物（3CL PRO）

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Background: The outbreak of coronavirus disease 2019 (COVID-19) caused by severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2) has attracted worldwide attention due to its high infectivity and pathogenicity.

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来源
《Letters in drug design & discovery》 |2021年第4期|共10页
作者
He Qingxiu; Chen Xin; Yang Xi; Li Guangpin; Gu Haiqiong; Chu Han; Lin Zhihua; Wang Yuanqiang;
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作者单位

Chongqing Univ Technol Sch Pharm &

Bioengn Chongqing 400054 Peoples R China;

Chongqing Univ Technol Sch Pharm &

Bioengn Chongqing 400054 Peoples R China;

Chongqing Univ Technol Sch Pharm &

Bioengn Chongqing 400054 Peoples R China;

Chongqing Univ Technol Sch Pharm &

Bioengn Chongqing 400054 Peoples R China;

Chongqing Univ Technol Sch Pharm &

Bioengn Chongqing 400054 Peoples R China;

Chongqing Univ Technol Sch Pharm &

Bioengn Chongqing 400054 Peoples R China;

Chongqing Univ Technol Sch Pharm &

Bioengn Chongqing 400054 Peoples R China;

Chongqing Univ Technol Sch Pharm &

Bioengn Chongqing 400054 Peoples R China;

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原文格式 PDF
正文语种 eng
中图分类生药学（天然药物学）;
关键词
Severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2); Chinese medicine small molecule compounds; virtual screening; molecular docking; molecular dynamics simulation; binding free energy; TCMSP;

机译：严重急性呼吸综合征冠状病毒2（SARS-COV-2）;中药小分子化合物;虚拟筛选;分子对接;分子动力学模拟;结合自由能;TCMSP;

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专利

1. A 3D model of SARS_CoV 3CL proteinase and its inhibitors design by virtual screening [J] . LUOCheng, CHENJing, LUOHai-Bin, 中国药理学报：英文版 . 2003,第006期
2. Screening potential mitochondria-targeting compounds from traditional Chinese medicines using a mitochondria-based centrifugal ultrafiltration/liquid chromatography/mass spectrometry method [J] . Xing-Xin Yang, Yu-Zhen Zhou, Feng Xu, 药物分析学报（英文） . 2018,第004期
3. Active Compounds and Molecular Targets of Chinese Herbal Medicine for Neurogenesis in Stroke Treatment: Implication for Cross Talk between Traditional Chinese Medicine and Biomedical Sciences [J] . Xi Chen123, Han-Sen Chen1, Cheng Peng4, 世界中医药杂志：英文版 . 2019,第002期
4. Identification of Potential Inhibitors of 3CL Protease of SARS-CoV-2 From ZINC Database by Molecular Docking-Based Virtual Screening [J] . Abdusalam Ashraf Ahmed Ali, Murugaiyah Vikneswaran Frontiers in Molecular Biosciences . 2020,第2期

机译：基于分子对接的虚拟筛选识别来自锌库的SARS-COV-2的3CL蛋白酶潜在抑制剂
5. Flavonols as potential antiviral drugs targeting SARS-CoV-2 proteases (3CL(pro) and PLpro), spike protein, RNA-dependent RNA polymerase (RdRp) and angiotensin-converting enzyme II receptor (ACE2) [J] . Mouffouk Chaima, Mouffouk Soumia, Mouffouk Sara, European Journal of Pharmacology: An International Journal . 2021,第1期

机译：黄酮醇作为靶向SARS-COV-2蛋白酶（3CL（PRO）和PLPRO），穗蛋白，RNA依赖性RNA聚合酶（RDRP）和血管紧张素转换酶II受体（ACE2）的潜在抗病毒药物（ACE2）
6. Structural-based virtual screening and in vitro assays for small molecules inhibiting the feline coronavirus 3CL protease as a surrogate platform for coronaviruses [J] . Theerawatanasirikul Sirin, Kuo Chih Jung, Phecharat Nanthawan, Antiviral Research . 2020,第1期

机译：基于结构的虚拟筛选和体外测定，用于抑制猫科隆病毒3CL蛋白酶作为冠状病毒的替代平台
7. Repositioning Molecules of Chinese Medicine to Targets of SARS-Cov-2 by Deep Learning Method [C] . Tao Song, Yue Zhong, Mao Ding, IEEE International Conference on Bioinformatics and Biomedicine . 2020

机译：深度学习方法将中药分子重新定位到SARS-COV-2靶
8. Dimerization of the SARS coronavirus 3CL protease is controlled through long-range interactions. [D] . Barrila, Jennifer Ann. 2009

机译：SARS冠状病毒3CL蛋白酶的二聚体通过远程相互作用来控制。
9. Combining Different Docking Engines and Consensus Strategies to Design and Validate Optimized Virtual Screening Protocols for the SARS-CoV-2 3CL Protease [O] . Candida Manelfi, Jonas Gossen, Silvia Gervasoni, 2021

机译：结合不同的对接引擎和共识策略来设计和验证SARS-COV-2 3CL蛋白酶的优化虚拟筛选协议
10. Combining Different Docking Engines and Consensus Strategies to Design and Validate Optimized Virtual Screening Protocols for the SARS-CoV-2 3CL Protease [O] . Candida Manelfi, Jonas Gossen, Silvia Gervasoni, 2021

机译：结合不同的对接引擎和共识策略来设计和验证SARS-COV-2 3CL蛋白酶的优化虚拟筛选协议
11. QSAR Classification Model for Antibacterial Compounds and Its Use in Virtual Screening. [R] . Singh, N., Chaudhury, S., Liu, R., 2012

机译：抗菌化合物的QsaR分类模型及其在虚拟筛选中的应用。

Virtual Screening of Chinese Medicine Small Molecule Compounds Targeting SARS-CoV-2 3CL Protease (3CL pro)

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