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10.1016/j.molstruc.2020.128595 http://scihub22266oqcxt.onion/10.1016/j.molstruc.2020.128595 C7266611!7266611!32834108     free     free     free Deprecated: Implicit conversion from float 211.6 to int loses precision in C:\Inetpub\vhosts\kidney.de\httpdocs\pget.php on line 534 Deprecated: Implicit conversion from float 211.6 to int loses precision in C:\Inetpub\vhosts\kidney.de\httpdocs\pget.php on line 534 Deprecated: Implicit conversion from float 211.6 to int loses precision in C:\Inetpub\vhosts\kidney.de\httpdocs\pget.php on line 534 Deprecated: Implicit conversion from float 211.6 to int loses precision in C:\Inetpub\vhosts\kidney.de\httpdocs\pget.php on line 534 Deprecated: Implicit conversion from float 211.6 to int loses precision in C:\Inetpub\vhosts\kidney.de\httpdocs\pget.php on line 534 Deprecated: Implicit conversion from float 211.6 to int loses precision in C:\Inetpub\vhosts\kidney.de\httpdocs\pget.php on line 534 Deprecated: Implicit conversion from float 211.6 to int loses precision in C:\Inetpub\vhosts\kidney.de\httpdocs\pget.php on line 534       J+Mol+Struct 2020 ; 1219 (ä): 128595 Nephropedia Template TP {{tp|p=32834108|t=2020. Inhibitory activity of hydroxychloroquine on COVID-19 main protease: An insight from MD-simulation studies |pdf=|usr=}}{{32834108}} gab.com Text Inhibitory activity of hydroxychloroquine on COVID-19 main protease: An insight from MD-simulation studies JO: J Mol Struct http://www.kidney.de/pget.php?&tw=1&pmid=32834108 #FOAvip The present work is an investigation to test hydroxychloroquine as an inhibitor for the COVID-19 main protease. Molecular docking studies revealed a high docking score and interaction energies and decent level of docking within the cavity in protease moiety. Molecular dynamics simulations also lead to the evaluation of conformational energies, average H-bonding distance, RMSD plots etc. Large RMSD fluctuations for the first 2 ns seem to provide the conformational and rotational changes associated with the drug molecule when it comes into the vicinity on the protease matrix. Snapshots of structural changes with respect to time vividly indicates that drug molecule has a profound impact on the binding sites as well as overall geometry of the protease moiety. On the whole, hydroxyxhloroquine confers good inhibitory response to COVID-19 main protease. We hope the present study should help workers in the field to develop potential vaccines and therapeutics against the novel coronavirus. Twit Text FOAVip Inhibitory activity of hydroxychloroquine on COVID-19 main protease: An insight from MD-simulation studies ????J Mol Struct http://www.kidney.de/pget.php?&tw=1&pmid=32834108 #FOAvip Twit Text # Free Paper on # # # # # LINK http://www.kidney.de/pget.php?&tw=1&pmid=32834108 #FOAvip English Wikipedia <ref>{{Cite pmid|32834108}}</ref> Inhibitory activity of hydroxychloroquine on COVID-19 main protease: An insight from MD-simulation studies #MMPMID32834108 Baildya N; Ghosh NN; Chattopadhyay AP J Mol Struct 2020[Nov]; 1219 (ä): 128595 PMID32834108show ga The present work is an investigation to test hydroxychloroquine as an inhibitor for the COVID-19 main protease. Molecular docking studies revealed a high docking score and interaction energies and decent level of docking within the cavity in protease moiety. Molecular dynamics simulations also lead to the evaluation of conformational energies, average H-bonding distance, RMSD plots etc. Large RMSD fluctuations for the first 2 ns seem to provide the conformational and rotational changes associated with the drug molecule when it comes into the vicinity on the protease matrix. Snapshots of structural changes with respect to time vividly indicates that drug molecule has a profound impact on the binding sites as well as overall geometry of the protease moiety. On the whole, hydroxyxhloroquine confers good inhibitory response to COVID-19 main protease. We hope the present study should help workers in the field to develop potential vaccines and therapeutics against the novel coronavirus. äInhibitory activity of hydroxychloroquine on COVID-19 main protease: A(epmc).pdf DeepDyve Pubget Overpricing