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10.3390/ijms22062977 http://scihub22266oqcxt.onion/10.3390/ijms22062977 33804129!8001373!33804129     free     free     free Deprecated: Implicit conversion from float 233.6 to int loses precision in C:\Inetpub\vhosts\kidney.de\httpdocs\pget.php on line 534 Deprecated: Implicit conversion from float 233.6 to int loses precision in C:\Inetpub\vhosts\kidney.de\httpdocs\pget.php on line 534 Deprecated: Implicit conversion from float 233.6 to int loses precision in C:\Inetpub\vhosts\kidney.de\httpdocs\pget.php on line 534 Deprecated: Implicit conversion from float 233.6 to int loses precision in C:\Inetpub\vhosts\kidney.de\httpdocs\pget.php on line 534 Deprecated: Implicit conversion from float 233.6 to int loses precision in C:\Inetpub\vhosts\kidney.de\httpdocs\pget.php on line 534 Deprecated: Implicit conversion from float 233.6 to int loses precision in C:\Inetpub\vhosts\kidney.de\httpdocs\pget.php on line 534 Deprecated: Implicit conversion from float 267.2 to int loses precision in C:\Inetpub\vhosts\kidney.de\httpdocs\pget.php on line 534 Deprecated: Implicit conversion from float 267.2 to int loses precision in C:\Inetpub\vhosts\kidney.de\httpdocs\pget.php on line 534 Deprecated: Implicit conversion from float 267.2 to int loses precision in C:\Inetpub\vhosts\kidney.de\httpdocs\pget.php on line 534       Int+J+Mol+Sci 2021 ; 22 (6): ä Nephropedia Template TP {{tp|p=33804129|t=2021. Metal-Bound Methisazone; Novel Drugs Targeting Prophylaxis and Treatment of SARS-CoV-2, a Molecular Docking Study |pdf=|usr=}}{{33804129}} gab.com Text Metal-Bound Methisazone; Novel Drugs Targeting Prophylaxis and Treatment of SARS-CoV-2, a Molecular Docking Study JO: Int J Mol Sci http://www.kidney.de/pget.php?&tw=1&pmid=33804129 #FOAvip SARS-CoV-2 currently lacks effective first-line drug treatment. We present promising data from in silico docking studies of new Methisazone compounds (modified with calcium, Ca; iron, Fe; magnesium, Mg; manganese, Mn; or zinc, Zn) designed to bind more strongly to key proteins involved in replication of SARS-CoV-2. In this in silico molecular docking study, we investigated the inhibiting role of Methisazone and the modified drugs against SARS-CoV-2 proteins: ribonucleic acid (RNA)-dependent RNA polymerase (RdRp), spike protein, papain-like protease (PlPr), and main protease (MPro). We found that the highest binding interactions were found with the spike protein (6VYB), with the highest overall binding being observed with Mn-bound Methisazone at -8.3 kcal/mol, followed by Zn and Ca at -8.0 kcal/mol, and Fe and Mg at -7.9 kcal/mol. We also found that the metal-modified Methisazone had higher affinity for PlPr and MPro. In addition, we identified multiple binding pockets that could be singly or multiply occupied on all proteins tested. The best binding energy was with Mn-Methisazone versus spike protein, and the largest cumulative increases in binding energies were found with PlPr. We suggest that further studies are warranted to identify whether these compounds may be effective for treatment and/or prophylaxis. Twit Text FOAVip Metal-Bound Methisazone; Novel Drugs Targeting Prophylaxis and Treatment of SARS-CoV-2, a Molecular Docking Study ????Int J Mol Sci http://www.kidney.de/pget.php?&tw=1&pmid=33804129 #FOAvip Twit Text # Free Paper on # # # # # LINK http://www.kidney.de/pget.php?&tw=1&pmid=33804129 #FOAvip English Wikipedia <ref>{{Cite pmid|33804129}}</ref> Metal-Bound Methisazone; Novel Drugs Targeting Prophylaxis and Treatment of SARS-CoV-2, a Molecular Docking Study #MMPMID33804129 Abdelaal Ahmed Mahmoud M Alkhatip A; Georgakis M; Montero Valenzuela LR; Hamza M; Farag E; Hodgkinson J; Hosny H; Kamal AM; Wagih M; Naguib A; Yassin H; Algameel H; Elayashy M; Abdelhaq M; Younis MI; Mohamed H; Abdulshafi M; Elramely MA Int J Mol Sci 2021[Mar]; 22 (6): ä PMID33804129show ga SARS-CoV-2 currently lacks effective first-line drug treatment. We present promising data from in silico docking studies of new Methisazone compounds (modified with calcium, Ca; iron, Fe; magnesium, Mg; manganese, Mn; or zinc, Zn) designed to bind more strongly to key proteins involved in replication of SARS-CoV-2. In this in silico molecular docking study, we investigated the inhibiting role of Methisazone and the modified drugs against SARS-CoV-2 proteins: ribonucleic acid (RNA)-dependent RNA polymerase (RdRp), spike protein, papain-like protease (PlPr), and main protease (MPro). We found that the highest binding interactions were found with the spike protein (6VYB), with the highest overall binding being observed with Mn-bound Methisazone at -8.3 kcal/mol, followed by Zn and Ca at -8.0 kcal/mol, and Fe and Mg at -7.9 kcal/mol. We also found that the metal-modified Methisazone had higher affinity for PlPr and MPro. In addition, we identified multiple binding pockets that could be singly or multiply occupied on all proteins tested. The best binding energy was with Mn-Methisazone versus spike protein, and the largest cumulative increases in binding energies were found with PlPr. We suggest that further studies are warranted to identify whether these compounds may be effective for treatment and/or prophylaxis. |*Molecular Docking Simulation[MESH] |Antiviral Agents/*chemistry/metabolism[MESH] |COVID-19 Drug Treatment[MESH] |Calcium/chemistry/metabolism[MESH] |Coronavirus 3C Proteases/chemistry/metabolism[MESH] |Coronavirus Papain-Like Proteases/chemistry/metabolism[MESH] |Coronavirus RNA-Dependent RNA Polymerase/chemistry/metabolism[MESH] |Drug Design[MESH] |Humans[MESH] |Iron/chemistry/metabolism[MESH] |Magnesium/chemistry/metabolism[MESH] |Manganese/chemistry/metabolism[MESH] |Metals/*chemistry/metabolism[MESH] |Methisazone/*chemistry/metabolism[MESH] |Models, Molecular[MESH] |Molecular Dynamics Simulation[MESH] |Protein Binding[MESH] |SARS-CoV-2/*chemistry/metabolism[MESH] |Spike Glycoprotein, Coronavirus/chemistry/metabolism[MESH]Metal-Bound Methisazone; Novel Drugs Targeting Prophylaxis and Treatme(epmc).pdf DeepDyve Pubget Overpricing