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10.1080/07391102.2021.1938234 http://scihub22266oqcxt.onion/10.1080/07391102.2021.1938234 34121618!ä!34121618 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 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       J+Biomol+Struct+Dyn 2022 ; 40 (20): 9992-10004 Nephropedia Template TP {{tp|p=34121618|t=2022. Elucidation of the inhibitory activity of plant-derived SARS-CoV inhibitors and their potential as SARS-CoV-2 inhibitors |pdf=|usr=}}{{34121618}} gab.com Text Elucidation of the inhibitory activity of plant-derived SARS-CoV inhibitors and their potential as SARS-CoV-2 inhibitors JO: J Biomol Struct Dyn http://www.kidney.de/pget.php?&tw=1&pmid=34121618 #FOAvip Several drugs are now being tested as possible therapies due to the necessity of treating SARS-CoV-2 infection. Although approved vaccines bring much hope, a vaccination program covering the entire global population will take a very long time, making the development of effective antiviral drugs an effective solution for the immediate treatment of this dangerous infection. Previous studies found that three natural compounds, namely, tannic acid, 3-isotheaflavin-3-gallate and theaflavin-3,3-digallate, are effective proteinase (3CL(pro)) inhibitors of SARS-CoV (IC(50) <10 microM). Based on this information and due to the high sequence identity between SARS-CoV and SARS-CoV-2 3CL(pro), these three compounds could be candidate inhibitors of SARS-CoV-2 3CL(pro). This paper explores the structural and energetic features that guided the molecular recognition of these three compounds for dimeric SARS-CoV-2 and SARS-CoV 3CL(pro), the functional state of this enzyme, using docking and MD simulations with the molecular mechanics-generalized-born surface area (MMGBSA) approach. Energetic analysis demonstrated that the three compounds reached good affinities in both systems in the following order: tannic acid > 3-isotheaflavin-3-gallate > theaflavin-3,3-digallate. This tendency is in line with that experimentally reported between these ligands and SARS-CoV 3CL(pro). Therefore, tannic acid may have clinical usefulness against COVID-19 by acting as a potent inhibitor of SARS-CoV-2 3CL(pro).Communicated by Ramaswamy H. Sarma. Twit Text FOAVip Elucidation of the inhibitory activity of plant-derived SARS-CoV inhibitors and their potential as SARS-CoV-2 inhibitors ????J Biomol Struct Dyn http://www.kidney.de/pget.php?&tw=1&pmid=34121618 #FOAvip Twit Text # Free Paper on # # # # # LINK http://www.kidney.de/pget.php?&tw=1&pmid=34121618 #FOAvip English Wikipedia <ref>{{Cite pmid|34121618}}</ref> Elucidation of the inhibitory activity of plant-derived SARS-CoV inhibitors and their potential as SARS-CoV-2 inhibitors #MMPMID34121618 Bello M; Hasan MK J Biomol Struct Dyn 2022[]; 40 (20): 9992-10004 PMID34121618show ga Several drugs are now being tested as possible therapies due to the necessity of treating SARS-CoV-2 infection. Although approved vaccines bring much hope, a vaccination program covering the entire global population will take a very long time, making the development of effective antiviral drugs an effective solution for the immediate treatment of this dangerous infection. Previous studies found that three natural compounds, namely, tannic acid, 3-isotheaflavin-3-gallate and theaflavin-3,3-digallate, are effective proteinase (3CL(pro)) inhibitors of SARS-CoV (IC(50) <10 microM). Based on this information and due to the high sequence identity between SARS-CoV and SARS-CoV-2 3CL(pro), these three compounds could be candidate inhibitors of SARS-CoV-2 3CL(pro). This paper explores the structural and energetic features that guided the molecular recognition of these three compounds for dimeric SARS-CoV-2 and SARS-CoV 3CL(pro), the functional state of this enzyme, using docking and MD simulations with the molecular mechanics-generalized-born surface area (MMGBSA) approach. Energetic analysis demonstrated that the three compounds reached good affinities in both systems in the following order: tannic acid > 3-isotheaflavin-3-gallate > theaflavin-3,3-digallate. This tendency is in line with that experimentally reported between these ligands and SARS-CoV 3CL(pro). Therefore, tannic acid may have clinical usefulness against COVID-19 by acting as a potent inhibitor of SARS-CoV-2 3CL(pro).Communicated by Ramaswamy H. Sarma. |*COVID-19[MESH] |*Severe acute respiratory syndrome-related coronavirus[MESH] |Antiviral Agents/pharmacology/chemistry[MESH] |Coronavirus 3C Proteases[MESH] |Cysteine Endopeptidases/chemistry[MESH] |Humans[MESH] |Molecular Docking Simulation[MESH] |Molecular Dynamics Simulation[MESH] |Protease Inhibitors/pharmacology/chemistry[MESH] |SARS-CoV-2/metabolism[MESH]Elucidation of the inhibitory activity of plant-derived SARS-CoV inhib(epmc).pdf DeepDyve Pubget Overpricing