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10.1080/07391102.2020.1845800 http://scihub22266oqcxt.onion/10.1080/07391102.2020.1845800 33200681!7682386!33200681     free     free     free Deprecated: Implicit conversion from float 213.6 to int loses precision in C:\Inetpub\vhosts\kidney.de\httpdocs\pget.php on line 534 Deprecated: Implicit conversion from float 213.6 to int loses precision in C:\Inetpub\vhosts\kidney.de\httpdocs\pget.php on line 534 Deprecated: Implicit conversion from float 213.6 to int loses precision in C:\Inetpub\vhosts\kidney.de\httpdocs\pget.php on line 534 Deprecated: Implicit conversion from float 213.6 to int loses precision in C:\Inetpub\vhosts\kidney.de\httpdocs\pget.php on line 534 Deprecated: Implicit conversion from float 213.6 to int loses precision in C:\Inetpub\vhosts\kidney.de\httpdocs\pget.php on line 534 Deprecated: Implicit conversion from float 247.2 to int loses precision in C:\Inetpub\vhosts\kidney.de\httpdocs\pget.php on line 534 Deprecated: Implicit conversion from float 247.2 to int loses precision in C:\Inetpub\vhosts\kidney.de\httpdocs\pget.php on line 534 Deprecated: Implicit conversion from float 247.2 to int loses precision in C:\Inetpub\vhosts\kidney.de\httpdocs\pget.php on line 534 Deprecated: Implicit conversion from float 247.2 to int loses precision in C:\Inetpub\vhosts\kidney.de\httpdocs\pget.php on line 534 Deprecated: Implicit conversion from float 247.2 to int loses precision in C:\Inetpub\vhosts\kidney.de\httpdocs\pget.php on line 534 Deprecated: Implicit conversion from float 247.2 to int loses precision in C:\Inetpub\vhosts\kidney.de\httpdocs\pget.php on line 534 Deprecated: Implicit conversion from float 247.2 to int loses precision in C:\Inetpub\vhosts\kidney.de\httpdocs\pget.php on line 534 Deprecated: Implicit conversion from float 280.79999999999995 to int loses precision in C:\Inetpub\vhosts\kidney.de\httpdocs\pget.php on line 534 Deprecated: Implicit conversion from float 280.79999999999995 to int loses precision in C:\Inetpub\vhosts\kidney.de\httpdocs\pget.php on line 534 Deprecated: Implicit conversion from float 280.79999999999995 to int loses precision in C:\Inetpub\vhosts\kidney.de\httpdocs\pget.php on line 534       J+Biomol+Struct+Dyn 2022 ; 40 (7): 3110-3128 Nephropedia Template TP {{tp|p=33200681|t=2022. Determination of potential inhibitors based on isatin derivatives against SARS-CoV-2 main protease (m(pro)): a molecular docking, molecular dynamics and structure-activity relationship studies |pdf=|usr=}}{{33200681}} gab.com Text Determination of potential inhibitors based on isatin derivatives against SARS-CoV-2 main protease (m(pro)): a molecular docking, molecular dynamics and structure-activity relationship studies JO: J Biomol Struct Dyn http://www.kidney.de/pget.php?&tw=1&pmid=33200681 #FOAvip SARS-COV-2, the novel coronavirus and root of global pandemic COVID-19 caused a severe health threat throughout the world. Lack of specific treatments raised an effort to find potential inhibitors for the viral proteins. The recently invented crystal structure of SARS-CoV-2 main protease (M(pro)) and its key role in viral replication; non-resemblance to any human protease makes it a perfect target for inhibitor research. This article reports a computer-aided drug design (CADD) approach for the screening of 118 compounds with 16 distinct heterocyclic moieties in comparison with 5 natural products and 7 repurposed drugs. Molecular docking analysis against M(pro) protein were performed finding isatin linked with a oxidiazoles (A2 and A4) derivatives to have the best docking scores of -11.22 kcal/mol and -11.15 kcal/mol respectively. Structure-activity relationship studies showed a good comparison with a known active M(pro) inhibitor and repurposed drug ebselen with an IC(50) value of -0.67 muM. Molecular Dynamics (MD) simulations for 50 ns were performed for A2 and A4 supporting the stability of the two compounds within the binding pocket, largely at the S1, S2 and S4 domains with high binding energy suggesting their suitability as potential inhibitors of M(pro) for SARS-CoV-2. Twit Text FOAVip Determination of potential inhibitors based on isatin derivatives against SARS-CoV-2 main protease (m(pro)): a molecular docking, molecular dynamics and structure-activity relationship studies ????J Biomol Struct Dyn http://www.kidney.de/pget.php?&tw=1&pmid=33200681 #FOAvip Twit Text # Free Paper on # # # # # LINK http://www.kidney.de/pget.php?&tw=1&pmid=33200681 #FOAvip English Wikipedia <ref>{{Cite pmid|33200681}}</ref> Determination of potential inhibitors based on isatin derivatives against SARS-CoV-2 main protease (m(pro)): a molecular docking, molecular dynamics and structure-activity relationship studies #MMPMID33200681 Badavath VN; Kumar A; Samanta PK; Maji S; Das A; Blum G; Jha A; Sen A J Biomol Struct Dyn 2022[Apr]; 40 (7): 3110-3128 PMID33200681show ga SARS-COV-2, the novel coronavirus and root of global pandemic COVID-19 caused a severe health threat throughout the world. Lack of specific treatments raised an effort to find potential inhibitors for the viral proteins. The recently invented crystal structure of SARS-CoV-2 main protease (M(pro)) and its key role in viral replication; non-resemblance to any human protease makes it a perfect target for inhibitor research. This article reports a computer-aided drug design (CADD) approach for the screening of 118 compounds with 16 distinct heterocyclic moieties in comparison with 5 natural products and 7 repurposed drugs. Molecular docking analysis against M(pro) protein were performed finding isatin linked with a oxidiazoles (A2 and A4) derivatives to have the best docking scores of -11.22 kcal/mol and -11.15 kcal/mol respectively. Structure-activity relationship studies showed a good comparison with a known active M(pro) inhibitor and repurposed drug ebselen with an IC(50) value of -0.67 muM. Molecular Dynamics (MD) simulations for 50 ns were performed for A2 and A4 supporting the stability of the two compounds within the binding pocket, largely at the S1, S2 and S4 domains with high binding energy suggesting their suitability as potential inhibitors of M(pro) for SARS-CoV-2. |*COVID-19 Drug Treatment[MESH] |*Isatin/pharmacology[MESH] |Antiviral Agents/chemistry/pharmacology[MESH] |Coronavirus 3C Proteases[MESH] |Humans[MESH] |Molecular Docking Simulation[MESH] |Molecular Dynamics Simulation[MESH] |Protease Inhibitors/chemistry/pharmacology[MESH] |SARS-CoV-2[MESH]Determination of potential inhibitors based on isatin derivatives agai(epmc).pdf DeepDyve Pubget Overpricing