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10.3390/molecules25215172 http://scihub22266oqcxt.onion/10.3390/molecules25215172 33172092!7664330!33172092     free     free     free Warning: file_get_contents(https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pubmed&id=33172092&cmd=llinks): Failed to open stream: HTTP request failed! 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Drugs Repurposing Using QSAR, Docking and Molecular Dynamics for Possible Inhibitors of the SARS-CoV-2 M(pro) Protease |pdf=|usr=}}{{33172092}} gab.com Text Drugs Repurposing Using QSAR, Docking and Molecular Dynamics for Possible Inhibitors of the SARS-CoV-2 M(pro) Protease JO: Molecules http://www.kidney.de/pget.php?&tw=1&pmid=33172092 #FOAvip Wuhan, China was the epicenter of the first zoonotic transmission of the severe acute respiratory syndrome coronavirus clade 2 (SARS-CoV-2) in December 2019 and it is the causative agent of the novel human coronavirus disease 2019 (COVID-19). Almost from the beginning of the COVID-19 outbreak several attempts were made to predict possible drugs capable of inhibiting the virus replication. In the present work a drug repurposing study is performed to identify potential SARS-CoV-2 protease inhibitors. We created a Quantitative Structure-Activity Relationship (QSAR) model based on a machine learning strategy using hundreds of inhibitor molecules of the main protease (M(pro)) of the SARS-CoV coronavirus. The QSAR model was used for virtual screening of a large list of drugs from the DrugBank database. The best 20 candidates were then evaluated in-silico against the M(pro) of SARS-CoV-2 by using docking and molecular dynamics analyses. Docking was done by using the Gold software, and the free energies of binding were predicted with the MM-PBSA method as implemented in AMBER. Our results indicate that levothyroxine, amobarbital and ABP-700 are the best potential inhibitors of the SARS-CoV-2 virus through their binding to the M(pro) enzyme. Five other compounds showed also a negative but small free energy of binding: nikethamide, nifurtimox, rebimastat, apomine and rebastinib. Twit Text FOAVip Drugs Repurposing Using QSAR, Docking and Molecular Dynamics for Possible Inhibitors of the SARS-CoV-2 M(pro) Protease ????Molecules http://www.kidney.de/pget.php?&tw=1&pmid=33172092 #FOAvip Twit Text # Free Paper on # # # # # LINK http://www.kidney.de/pget.php?&tw=1&pmid=33172092 #FOAvip English Wikipedia <ref>{{Cite pmid|33172092}}</ref> Drugs Repurposing Using QSAR, Docking and Molecular Dynamics for Possible Inhibitors of the SARS-CoV-2 M(pro) Protease #MMPMID33172092 Tejera E; Munteanu CR; Lopez-Cortes A; Cabrera-Andrade A; Perez-Castillo Y Molecules 2020[Nov]; 25 (21): ä PMID33172092show ga Wuhan, China was the epicenter of the first zoonotic transmission of the severe acute respiratory syndrome coronavirus clade 2 (SARS-CoV-2) in December 2019 and it is the causative agent of the novel human coronavirus disease 2019 (COVID-19). Almost from the beginning of the COVID-19 outbreak several attempts were made to predict possible drugs capable of inhibiting the virus replication. In the present work a drug repurposing study is performed to identify potential SARS-CoV-2 protease inhibitors. We created a Quantitative Structure-Activity Relationship (QSAR) model based on a machine learning strategy using hundreds of inhibitor molecules of the main protease (M(pro)) of the SARS-CoV coronavirus. The QSAR model was used for virtual screening of a large list of drugs from the DrugBank database. The best 20 candidates were then evaluated in-silico against the M(pro) of SARS-CoV-2 by using docking and molecular dynamics analyses. Docking was done by using the Gold software, and the free energies of binding were predicted with the MM-PBSA method as implemented in AMBER. Our results indicate that levothyroxine, amobarbital and ABP-700 are the best potential inhibitors of the SARS-CoV-2 virus through their binding to the M(pro) enzyme. Five other compounds showed also a negative but small free energy of binding: nikethamide, nifurtimox, rebimastat, apomine and rebastinib. |*COVID-19 Drug Treatment[MESH] |Amobarbital/pharmacology[MESH] |Antiviral Agents/chemistry/*pharmacology[MESH] |Binding Sites[MESH] |Computer Simulation[MESH] |Coronavirus 3C Proteases/*antagonists & inhibitors[MESH] |Drug Discovery/*methods[MESH] |Drug Repositioning/*methods[MESH] |Humans[MESH] |Machine Learning[MESH] |Molecular Docking Simulation[MESH] |Molecular Dynamics Simulation[MESH] |Pandemics[MESH] |Protease Inhibitors/chemistry/*pharmacology[MESH] |Protein Binding[MESH] |Quantitative Structure-Activity Relationship[MESH] |SARS-CoV-2/drug effects/*enzymology[MESH] |Small Molecule Libraries/chemistry[MESH] |Software[MESH] |Thermodynamics[MESH]Drugs Repurposing Using QSAR, Docking and Molecular Dynamics for Possi(epmc).pdf DeepDyve Pubget Overpricing