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10.1080/07391102.2020.1844058 http://scihub22266oqcxt.onion/10.1080/07391102.2020.1844058 33179568!7678360!33179568     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       J+Biomol+Struct+Dyn 2022 ; 40 (7): 3003-3010 Nephropedia Template TP {{tp|p=33179568|t=2022. In-silico drug repurposing for targeting SARS-CoV-2 main protease (M(pro)) |pdf=|usr=}}{{33179568}} gab.com Text In-silico drug repurposing for targeting SARS-CoV-2 main protease (M(pro)) JO: J Biomol Struct Dyn http://www.kidney.de/pget.php?&tw=1&pmid=33179568 #FOAvip COVID-19, caused by novel coronavirus or SARS-CoV-2, is a viral disease which has infected millions worldwide. Considering the urgent need of the drug for fighting against this infectious disease, we have performed in-silico drug repurposing followed by molecular dynamics (MD) simulation and MM-GBSA calculation. The main protease (M(pro)) is one of the best-characterized drug targets among coronaviruses, therefore, this was screened for already known FDA approved drugs and some natural compounds. Comparison of docking and MD simulation results of complexes of drugs with that of inhibitor N3 (experimentally obtained) suggests EGCG, withaferin, dolutegravir, artesunate as potential inhibitors of the main protease (M(pro)). Further, in silico docking and MD simulation suggest that EGCG analogues ZINC21992196 and ZINC 169337541 may act as a better inhibitor.Communicated by Ramaswamy H. Sarma. Twit Text FOAVip In-silico drug repurposing for targeting SARS-CoV-2 main protease (M(pro)) ????J Biomol Struct Dyn http://www.kidney.de/pget.php?&tw=1&pmid=33179568 #FOAvip Twit Text # Free Paper on # # # # # LINK http://www.kidney.de/pget.php?&tw=1&pmid=33179568 #FOAvip English Wikipedia <ref>{{Cite pmid|33179568}}</ref> In-silico drug repurposing for targeting SARS-CoV-2 main protease (M(pro)) #MMPMID33179568 Sharma S; Deep S J Biomol Struct Dyn 2022[Apr]; 40 (7): 3003-3010 PMID33179568show ga COVID-19, caused by novel coronavirus or SARS-CoV-2, is a viral disease which has infected millions worldwide. Considering the urgent need of the drug for fighting against this infectious disease, we have performed in-silico drug repurposing followed by molecular dynamics (MD) simulation and MM-GBSA calculation. The main protease (M(pro)) is one of the best-characterized drug targets among coronaviruses, therefore, this was screened for already known FDA approved drugs and some natural compounds. Comparison of docking and MD simulation results of complexes of drugs with that of inhibitor N3 (experimentally obtained) suggests EGCG, withaferin, dolutegravir, artesunate as potential inhibitors of the main protease (M(pro)). Further, in silico docking and MD simulation suggest that EGCG analogues ZINC21992196 and ZINC 169337541 may act as a better inhibitor.Communicated by Ramaswamy H. Sarma. |*COVID-19 Drug Treatment[MESH] |*Drug Repositioning[MESH] |Coronavirus 3C Proteases[MESH] |Humans[MESH] |Molecular Docking Simulation[MESH] |Protease Inhibitors/pharmacology[MESH]In-silico drug repurposing for targeting SARS-CoV-2 main protease (M(p(epmc).pdf DeepDyve Pubget Overpricing