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10.4155/fmc-2020-0165

http://scihub22266oqcxt.onion/10.4155/fmc-2020-0165
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32787684!7453759!32787684
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suck abstract from ncbi

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  • Ligand and structure-based virtual screening applied to the SARS-CoV-2 main protease: an in silico repurposing study #MMPMID32787684
  • Ferraz WR; Gomes RA; S Novaes AL; Goulart Trossini GH
  • Future Med Chem 2020[Oct]; 12 (20): 1815-1828 PMID32787684show ga
  • Aim: The identification of drugs for the coronavirus disease-19 pandemic remains urgent. In this manner, drug repurposing is a suitable strategy, saving resources and time normally spent during regular drug discovery frameworks. Essential for viral replication, the main protease has been explored as a promising target for the drug discovery process. Materials & methods: Our virtual screening pipeline relies on the known 3D properties of noncovalent ligands and features of crystalized complexes, applying consensus analyses in each step. Results: Two oral (bedaquiline and glibenclamide) and one buccal drug (miconazole) presented 3D similarity to known ligands, reasonable predicted binding modes and micromolar predicted binding affinity values. Conclusion: We identified three approved drugs as promising inhibitors of the main viral protease and suggested design insights for future studies for development of novel selective inhibitors.
  • |*Drug Discovery[MESH]
  • |Antiviral Agents/chemistry/*pharmacology[MESH]
  • |Betacoronavirus/drug effects/*enzymology[MESH]
  • |COVID-19[MESH]
  • |Coronavirus 3C Proteases[MESH]
  • |Coronavirus Infections/*drug therapy/virology[MESH]
  • |Cysteine Endopeptidases/metabolism[MESH]
  • |Diarylquinolines/chemistry/pharmacology[MESH]
  • |Drug Design[MESH]
  • |Glyburide/chemistry/pharmacology[MESH]
  • |Humans[MESH]
  • |Ligands[MESH]
  • |Miconazole/chemistry/pharmacology[MESH]
  • |Models, Molecular[MESH]
  • |Molecular Docking Simulation[MESH]
  • |Pandemics[MESH]
  • |Pneumonia, Viral/*drug therapy/virology[MESH]
  • |Protease Inhibitors/chemistry/*pharmacology[MESH]
  • |SARS-CoV-2[MESH]
  • |Viral Nonstructural Proteins/*antagonists & inhibitors/metabolism[MESH]


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  • suck abstract from ncbi

    1815 20.12 2020