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10.4155/fmc-2020-0165 http://scihub22266oqcxt.onion/10.4155/fmc-2020-0165 32787684!7453759!32787684     free     free     free Warning: file_get_contents(https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pubmed&id=32787684&cmd=llinks): Failed to open stream: HTTP request failed! 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Ligand and structure-based virtual screening applied to the SARS-CoV-2 main protease: an in silico repurposing study |pdf=|usr=}}{{32787684}} gab.com Text Ligand and structure-based virtual screening applied to the SARS-CoV-2 main protease: an in silico repurposing study JO: Future Med Chem http://www.kidney.de/pget.php?&tw=1&pmid=32787684 #FOAvip 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. Twit Text FOAVip Ligand and structure-based virtual screening applied to the SARS-CoV-2 main protease: an in silico repurposing study ????Future Med Chem http://www.kidney.de/pget.php?&tw=1&pmid=32787684 #FOAvip Twit Text # Free Paper on # # # # # LINK http://www.kidney.de/pget.php?&tw=1&pmid=32787684 #FOAvip English Wikipedia <ref>{{Cite pmid|32787684}}</ref> 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]Ligand and structure-based virtual screening applied to the SARS-CoV-2(epmc).pdf DeepDyve Pubget Overpricing