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10.1016/j.jmgm.2020.107730 http://scihub22266oqcxt.onion/10.1016/j.jmgm.2020.107730 32920239!7462840!32920239     free     free     free Deprecated: Implicit conversion from float 227.6 to int loses precision in C:\Inetpub\vhosts\kidney.de\httpdocs\pget.php on line 534 Deprecated: Implicit conversion from float 227.6 to int loses precision in C:\Inetpub\vhosts\kidney.de\httpdocs\pget.php on line 534 Deprecated: Implicit conversion from float 227.6 to int loses precision in C:\Inetpub\vhosts\kidney.de\httpdocs\pget.php on line 534 Deprecated: Implicit conversion from float 227.6 to int loses precision in C:\Inetpub\vhosts\kidney.de\httpdocs\pget.php on line 534 Deprecated: Implicit conversion from float 261.2 to int loses precision in C:\Inetpub\vhosts\kidney.de\httpdocs\pget.php on line 534 Deprecated: Implicit conversion from float 261.2 to int loses precision in C:\Inetpub\vhosts\kidney.de\httpdocs\pget.php on line 534 Deprecated: Implicit conversion from float 261.2 to int loses precision in C:\Inetpub\vhosts\kidney.de\httpdocs\pget.php on line 534 Deprecated: Implicit conversion from float 261.2 to int loses precision in C:\Inetpub\vhosts\kidney.de\httpdocs\pget.php on line 534 Deprecated: Implicit conversion from float 261.2 to int loses precision in C:\Inetpub\vhosts\kidney.de\httpdocs\pget.php on line 534 Deprecated: Implicit conversion from float 294.79999999999995 to int loses precision in C:\Inetpub\vhosts\kidney.de\httpdocs\pget.php on line 534 Deprecated: Implicit conversion from float 294.79999999999995 to int loses precision in C:\Inetpub\vhosts\kidney.de\httpdocs\pget.php on line 534 Deprecated: Implicit conversion from float 294.79999999999995 to int loses precision in C:\Inetpub\vhosts\kidney.de\httpdocs\pget.php on line 534 Deprecated: Implicit conversion from float 294.79999999999995 to int loses precision in C:\Inetpub\vhosts\kidney.de\httpdocs\pget.php on line 534       J+Mol+Graph+Model 2020 ; 101 (ä): 107730 Nephropedia Template TP {{tp|p=32920239|t=2020. Targeting the SARS-CoV-2 main protease using FDA-approved Isavuconazonium, a P2-P3 alpha-ketoamide derivative and Pentagastrin: An in-silico drug discovery approach |pdf=|usr=}}{{32920239}} gab.com Text Targeting the SARS-CoV-2 main protease using FDA-approved Isavuconazonium, a P2-P3 alpha-ketoamide derivative and Pentagastrin: An in-silico drug discovery approach JO: J Mol Graph Model http://www.kidney.de/pget.php?&tw=1&pmid=32920239 #FOAvip The SARS-CoV-2 main protease (M(pro)) is an attractive target towards discovery of drugs to treat COVID-19 because of its key role in virus replication. The atomic structure of M(pro) in complex with an alpha-ketoamide inhibitor (Lig13b) is available (PDB ID:6Y2G). Using 6Y2G and the prior knowledge that protease inhibitors could eradicate COVID-19, we designed a computational study aimed at identifying FDA-approved drugs that could interact with M(pro). We searched the DrugBank and PubChem for analogs and built a virtual library containing approximately 33,000 conformers. Using high-throughput virtual screening and ligand docking, we identified Isavuconazonium, a ketoamide inhibitor (alpha-KI) and Pentagastrin as the top three molecules (Lig13b as the benchmark) based on docking energy. The DeltaG(bind) of Lig13b, Isavuconazonium, alpha-KI, Pentagastrin was -28.1, -45.7, -44.7, -34.8 kcal/mol, respectively. Molecular dynamics simulation revealed that these ligands are stable within the M(pro) active site. Binding of these ligands is driven by a variety of non-bonded interaction, including polar bonds, H-bonds, van der Waals and salt bridges. The overall conformational dynamics of the complexed-M(pro) was slightly altered relative to apo-M(pro). This study demonstrates that three distinct classes molecules, Isavuconazonium (triazole), alpha-KI (ketoamide) and Pentagastrin (peptide) could serve as potential drugs to treat patients with COVID-19. Twit Text FOAVip Targeting the SARS-CoV-2 main protease using FDA-approved Isavuconazonium, a P2-P3 alpha-ketoamide derivative and Pentagastrin: An in-silico drug discovery approach ????J Mol Graph Model http://www.kidney.de/pget.php?&tw=1&pmid=32920239 #FOAvip Twit Text # Free Paper on # # # # # LINK http://www.kidney.de/pget.php?&tw=1&pmid=32920239 #FOAvip English Wikipedia <ref>{{Cite pmid|32920239}}</ref> Targeting the SARS-CoV-2 main protease using FDA-approved Isavuconazonium, a P2-P3 alpha-ketoamide derivative and Pentagastrin: An in-silico drug discovery approach #MMPMID32920239 Achilonu I; Iwuchukwu EA; Achilonu OJ; Fernandes MA; Sayed Y J Mol Graph Model 2020[Dec]; 101 (ä): 107730 PMID32920239show ga The SARS-CoV-2 main protease (M(pro)) is an attractive target towards discovery of drugs to treat COVID-19 because of its key role in virus replication. The atomic structure of M(pro) in complex with an alpha-ketoamide inhibitor (Lig13b) is available (PDB ID:6Y2G). Using 6Y2G and the prior knowledge that protease inhibitors could eradicate COVID-19, we designed a computational study aimed at identifying FDA-approved drugs that could interact with M(pro). We searched the DrugBank and PubChem for analogs and built a virtual library containing approximately 33,000 conformers. Using high-throughput virtual screening and ligand docking, we identified Isavuconazonium, a ketoamide inhibitor (alpha-KI) and Pentagastrin as the top three molecules (Lig13b as the benchmark) based on docking energy. The DeltaG(bind) of Lig13b, Isavuconazonium, alpha-KI, Pentagastrin was -28.1, -45.7, -44.7, -34.8 kcal/mol, respectively. Molecular dynamics simulation revealed that these ligands are stable within the M(pro) active site. Binding of these ligands is driven by a variety of non-bonded interaction, including polar bonds, H-bonds, van der Waals and salt bridges. The overall conformational dynamics of the complexed-M(pro) was slightly altered relative to apo-M(pro). This study demonstrates that three distinct classes molecules, Isavuconazonium (triazole), alpha-KI (ketoamide) and Pentagastrin (peptide) could serve as potential drugs to treat patients with COVID-19. |Antiviral Agents/chemistry/pharmacology[MESH] |Catalytic Domain[MESH] |Computer Simulation[MESH] |Coronavirus 3C Proteases[MESH] |Cysteine Endopeptidases/*chemistry/metabolism[MESH] |Databases, Pharmaceutical[MESH] |Drug Approval[MESH] |Drug Discovery[MESH] |Drug Repositioning[MESH] |High-Throughput Screening Assays/methods[MESH] |Ligands[MESH] |Molecular Docking Simulation[MESH] |Molecular Dynamics Simulation[MESH] |Nitriles/chemistry/*pharmacology[MESH] |Pentagastrin/chemistry/*pharmacology[MESH] |Protease Inhibitors/chemistry/*pharmacology[MESH] |Pyridines/chemistry/*pharmacology[MESH] |Triazoles/chemistry/*pharmacology[MESH] |United States[MESH] |United States Food and Drug Administration[MESH]Targeting the SARS-CoV-2 main protease using FDA-approved Isavuconazon(epmc).pdf DeepDyve Pubget Overpricing