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Journal of Biomolecular Structure and Dynamics Volume 40, 2022 - Issue 2
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Research Articles

Virtual screening of approved clinic drugs with main protease (3CLpro) reveals potential inhibitory effects on SARS-CoV-2

Qiang Wanga Institute of Biomedicine & Department of cell Biology, Jinan University, Guangzhou, China;b National Engineering Research Center of Genetic Medicine, Guangzhou, China;c Guangdong Provincial Key Laboratory of Bioengineering Medicine, Guangzhou, China;d Guangdong provincial Engineering Research Center of Biotechnology, Guangzhou, China;e Engineering Research Center of Genetic Medicine of Ministry of Education, Guangzhou, ChinaView further author information
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Ying Zhaoa Institute of Biomedicine & Department of cell Biology, Jinan University, Guangzhou, China;b National Engineering Research Center of Genetic Medicine, Guangzhou, China;c Guangdong Provincial Key Laboratory of Bioengineering Medicine, Guangzhou, China;d Guangdong provincial Engineering Research Center of Biotechnology, Guangzhou, China;e Engineering Research Center of Genetic Medicine of Ministry of Education, Guangzhou, ChinaView further author information
,
Xiaojia Chena Institute of Biomedicine & Department of cell Biology, Jinan University, Guangzhou, China;b National Engineering Research Center of Genetic Medicine, Guangzhou, China;c Guangdong Provincial Key Laboratory of Bioengineering Medicine, Guangzhou, China;d Guangdong provincial Engineering Research Center of Biotechnology, Guangzhou, China;e Engineering Research Center of Genetic Medicine of Ministry of Education, Guangzhou, ChinaCorrespondence[email protected] [email protected]
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An Honga Institute of Biomedicine & Department of cell Biology, Jinan University, Guangzhou, China;b National Engineering Research Center of Genetic Medicine, Guangzhou, China;c Guangdong Provincial Key Laboratory of Bioengineering Medicine, Guangzhou, China;d Guangdong provincial Engineering Research Center of Biotechnology, Guangzhou, China;e Engineering Research Center of Genetic Medicine of Ministry of Education, Guangzhou, ChinaCorrespondence[email protected] [email protected]
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Pages 685-695 | Received 06 Jul 2020, Accepted 27 Aug 2020, Published online: 10 Sep 2020

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Meryem Boutalaka, Salma El bahi, Marwa Alaqarbeh, Moulay Ahfid El Alaouy, Yassine Koubi, Khalil El Khatabi, Hamid Maghat, Mohammed Bouachrine & Tahar Lakhlifi. (2023) Computational investigation of imidazo[2,1-b]oxazole derivatives as potential mutant BRAF kinase inhibitors: 3D-QSAR, molecular docking, molecular dynamics simulation, and ADMETox studies. Journal of Biomolecular Structure and Dynamics 0:0, pages 1-20.
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