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10.1038/s41598-020-74468-0 http://scihub22266oqcxt.onion/10.1038/s41598-020-74468-0 33077821!7572583!33077821     free     free     free Deprecated: Implicit conversion from float 211.6 to int loses precision in C:\Inetpub\vhosts\kidney.de\httpdocs\pget.php on line 534 Deprecated: Implicit conversion from float 211.6 to int loses precision in C:\Inetpub\vhosts\kidney.de\httpdocs\pget.php on line 534 Deprecated: Implicit conversion from float 211.6 to int loses precision in C:\Inetpub\vhosts\kidney.de\httpdocs\pget.php on line 534 Deprecated: Implicit conversion from float 211.6 to int loses precision in C:\Inetpub\vhosts\kidney.de\httpdocs\pget.php on line 534 Deprecated: Implicit conversion from float 211.6 to int loses precision in C:\Inetpub\vhosts\kidney.de\httpdocs\pget.php on line 534 Deprecated: Implicit conversion from float 211.6 to int loses precision in C:\Inetpub\vhosts\kidney.de\httpdocs\pget.php on line 534 Deprecated: Implicit conversion from float 245.2 to int loses precision in C:\Inetpub\vhosts\kidney.de\httpdocs\pget.php on line 534 Deprecated: Implicit conversion from float 245.2 to int loses precision in C:\Inetpub\vhosts\kidney.de\httpdocs\pget.php on line 534 Deprecated: Implicit conversion from float 245.2 to int loses precision in C:\Inetpub\vhosts\kidney.de\httpdocs\pget.php on line 534 Deprecated: Implicit conversion from float 245.2 to int loses precision in C:\Inetpub\vhosts\kidney.de\httpdocs\pget.php on line 534 Deprecated: Implicit conversion from float 245.2 to int loses precision in C:\Inetpub\vhosts\kidney.de\httpdocs\pget.php on line 534       Sci+Rep 2020 ; 10 (1): 17716 Nephropedia Template TP {{tp|p=33077821|t=2020. Rational approach toward COVID-19 main protease inhibitors via molecular docking, molecular dynamics simulation and free energy calculation |pdf=|usr=}}{{33077821}} gab.com Text Rational approach toward COVID-19 main protease inhibitors via molecular docking, molecular dynamics simulation and free energy calculation JO: Sci Rep http://www.kidney.de/pget.php?&tw=1&pmid=33077821 #FOAvip In the rapidly evolving coronavirus disease (COVID-19) pandemic, repurposing existing drugs and evaluating commercially available inhibitors against druggable targets of the virus could be an effective strategy to accelerate the drug discovery process. The 3C-Like proteinase (3CL(pro)) of the severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2) has been identified as an important drug target due to its role in viral replication. The lack of a potent 3CL(pro) inhibitor and the availability of the X-ray crystal structure of 3CL(pro) (PDB-ID 6LU7) motivated us to perform computational studies to identify commercially available potential inhibitors. A combination of modeling studies was performed to identify potential 3CL(pro) inhibitors from the protease inhibitor database MEROPS ( https://www.ebi.ac.uk/merops/index.shtml ). Binding energy evaluation identified key residues for inhibitor design. We found 15 potential 3CL(pro) inhibitors with higher binding affinity than that of an alpha-ketoamide inhibitor determined via X-ray structure. Among them, saquinavir and three other investigational drugs aclarubicin, TMC-310911, and faldaprevir could be suggested as potential 3CL(pro) inhibitors. We recommend further experimental investigation of these compounds. Twit Text FOAVip Rational approach toward COVID-19 main protease inhibitors via molecular docking, molecular dynamics simulation and free energy calculation ????Sci Rep http://www.kidney.de/pget.php?&tw=1&pmid=33077821 #FOAvip Twit Text # Free Paper on # # # # # LINK http://www.kidney.de/pget.php?&tw=1&pmid=33077821 #FOAvip English Wikipedia <ref>{{Cite pmid|33077821}}</ref> Rational approach toward COVID-19 main protease inhibitors via molecular docking, molecular dynamics simulation and free energy calculation #MMPMID33077821 Keretsu S; Bhujbal SP; Cho SJ Sci Rep 2020[Oct]; 10 (1): 17716 PMID33077821show ga In the rapidly evolving coronavirus disease (COVID-19) pandemic, repurposing existing drugs and evaluating commercially available inhibitors against druggable targets of the virus could be an effective strategy to accelerate the drug discovery process. The 3C-Like proteinase (3CL(pro)) of the severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2) has been identified as an important drug target due to its role in viral replication. The lack of a potent 3CL(pro) inhibitor and the availability of the X-ray crystal structure of 3CL(pro) (PDB-ID 6LU7) motivated us to perform computational studies to identify commercially available potential inhibitors. A combination of modeling studies was performed to identify potential 3CL(pro) inhibitors from the protease inhibitor database MEROPS ( https://www.ebi.ac.uk/merops/index.shtml ). Binding energy evaluation identified key residues for inhibitor design. We found 15 potential 3CL(pro) inhibitors with higher binding affinity than that of an alpha-ketoamide inhibitor determined via X-ray structure. Among them, saquinavir and three other investigational drugs aclarubicin, TMC-310911, and faldaprevir could be suggested as potential 3CL(pro) inhibitors. We recommend further experimental investigation of these compounds. |*Molecular Docking Simulation[MESH] |*Molecular Dynamics Simulation[MESH] |Aclarubicin/chemistry/metabolism[MESH] |Aminoisobutyric Acids[MESH] |Betacoronavirus/*enzymology/isolation & purification[MESH] |Binding Sites[MESH] |COVID-19[MESH] |Coronavirus 3C Proteases[MESH] |Coronavirus Infections/pathology/virology[MESH] |Cysteine Endopeptidases/metabolism[MESH] |Databases, Factual[MESH] |Humans[MESH] |Hydrogen Bonding[MESH] |Leucine/analogs & derivatives[MESH] |Oligopeptides/chemistry/metabolism[MESH] |Pandemics[MESH] |Pneumonia, Viral/pathology/virology[MESH] |Proline/analogs & derivatives[MESH] |Protease Inhibitors/*chemistry/metabolism[MESH] |Quinolines[MESH] |SARS-CoV-2[MESH] |Thermodynamics[MESH] |Thiazoles/chemistry/metabolism[MESH]Rational approach toward COVID-19 main protease inhibitors via molecul(epmc).pdf DeepDyve Pubget Overpricing