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Rapid Structure-Based Screening Informs Potential Agents for Coronavirus Disease (COVID-19) Outbreak.
Yang, Zhi-Wei; Zhao, Yi-Zhen; Zang, Yong-Jian; Wang, He; Zhu, Xun; Meng, Ling-Jie; Yuan, Xiao-Hui; Zhang, Lei; Zhang, Sheng-Li.
Afiliación
  • Yang ZW; MOE Key Laboratory for Nonequilibrium Synthesis and Modulation of Condensed Matter, School of Science, Xi'an Jiaotong University, Xi'an 710049.
  • Zhao YZ; School of Life Science and Technology, Xi'an Jiaotong University, Xi'an 710049.
  • Zang YJ; MOE Key Laboratory for Nonequilibrium Synthesis and Modulation of Condensed Matter, School of Science, Xi'an Jiaotong University, Xi'an 710049.
  • Wang H; MOE Key Laboratory for Nonequilibrium Synthesis and Modulation of Condensed Matter, School of Science, Xi'an Jiaotong University, Xi'an 710049.
  • Zhu X; MOE Key Laboratory for Nonequilibrium Synthesis and Modulation of Condensed Matter, School of Science, Xi'an Jiaotong University, Xi'an 710049.
  • Meng LJ; MOE Key Laboratory for Nonequilibrium Synthesis and Modulation of Condensed Matter, School of Science, Xi'an Jiaotong University, Xi'an 710049.
  • Yuan XH; MOE Key Laboratory for Nonequilibrium Synthesis and Modulation of Condensed Matter, School of Science, Xi'an Jiaotong University, Xi'an 710049.
  • Zhang L; Institute of Biomedicine, Jinan University, Guangzhou 510632 zhangsl@xjtu.edu.cn zhangleio@xjtu.edu.cn.
  • Zhang SL; MOE Key Laboratory for Nonequilibrium Synthesis and Modulation of Condensed Matter, School of Science, Xi'an Jiaotong University, Xi'an 710049.
Chin Phys Lett ; 37(5): 058701, 2020 May.
Article en En | MEDLINE | ID: mdl-38619931
ABSTRACT
Coronavirus Disease 2019 (COVID-19), caused by the novel coronavirus, has spread rapidly across China. Consequently, there is an urgent need to sort and develop novel agents for the prevention and treatment of viral infections. A rapid structure-based virtual screening is used for the evaluation of current commercial drugs, with structures of human angiotensin converting enzyme II (ACE2), and viral main protease, spike, envelope, membrane and nucleocapsid proteins. Our results reveal that the reported drugs Arbidol, Chloroquine and Remdesivir may hinder the entry and release of virions through the bindings with ACE2, spike and envelope proteins. Due to the similar binding patterns, NHC (ß-d-N4-hydroxycytidine) and Triazavirin are also in prospects for clinical use. Main protease (3CLpro) is likely to be a feasible target of drug design. The screening results to target 3CL-pro reveal that Mitoguazone, Metformin, Biguanide Hydrochloride, Gallic acid, Caffeic acid, Sulfaguanidine and Acetylcysteine seem be possible inhibitors and have potential application in the clinical therapy of COVID-19.
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Texto completo: 1 Colección: 01-internacional Base de datos: MEDLINE Idioma: En Revista: Chin Phys Lett Año: 2020 Tipo del documento: Article Pais de publicación: Reino Unido
Texto completo
Añadir a Mi BVS
Imprimir
XML
PubMed Links
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Texto completo: 1 Colección: 01-internacional Base de datos: MEDLINE Idioma: En Revista: Chin Phys Lett Año: 2020 Tipo del documento: Article Pais de publicación: Reino Unido