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10.1016/j.ejphar.2020.173664 http://scihub22266oqcxt.onion/10.1016/j.ejphar.2020.173664 33131721!7584923!33131721     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 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       Eur+J+Pharmacol 2021 ; 890 (ä): 173664 Nephropedia Template TP {{tp|p=33131721|t=2021. Screening Malaria-box compounds to identify potential inhibitors against SARS-CoV-2 M(pro), using molecular docking and dynamics simulation studies |pdf=|usr=}}{{33131721}} gab.com Text Screening Malaria-box compounds to identify potential inhibitors against SARS-CoV-2 M(pro), using molecular docking and dynamics simulation studies JO: Eur J Pharmacol http://www.kidney.de/pget.php?&tw=1&pmid=33131721 #FOAvip Severe Acute Respiratory Syndrome CoronaVirus 2 (SARS-CoV-2) Main protease (M(pro)) is one of the vital drug targets amongst all the coronaviruses, as the protein is indispensable for virus replication. The study aimed to identify promising lead molecules against M(pro) enzyme through virtual screening of Malaria Venture (MMV) Malaria Box (MB) comprising of 400 experimentally proven compounds. The binding affinities were studied using virtual screening based molecular docking, which revealed five molecules having the highest affinity scores compared to the reference molecules. Utilizing the established 3D structure of M(pro) the binding affinity conformations of the docked complexes were studied by Molecular Dynamics (MD) simulations. The MD simulation trajectories were analysed to monitor protein deviation, relative fluctuation, atomic gyration, compactness covariance, residue-residue map and free energy landscapes. Based on the present study outcome, we propose three Malaria_box (MB) compounds, namely, MB_241, MB_250 and MB_266 to be the best lead compounds against M(pro) activity. The compounds may be evaluated for their inhibitory activities using experimental techniques. Twit Text FOAVip Screening Malaria-box compounds to identify potential inhibitors against SARS-CoV-2 M(pro), using molecular docking and dynamics simulation studies ????Eur J Pharmacol http://www.kidney.de/pget.php?&tw=1&pmid=33131721 #FOAvip Twit Text # Free Paper on # # # # # LINK http://www.kidney.de/pget.php?&tw=1&pmid=33131721 #FOAvip English Wikipedia <ref>{{Cite pmid|33131721}}</ref> Screening Malaria-box compounds to identify potential inhibitors against SARS-CoV-2 M(pro), using molecular docking and dynamics simulation studies #MMPMID33131721 Ahamad S; Kanipakam H; Birla S; Ali MS; Gupta D Eur J Pharmacol 2021[Jan]; 890 (ä): 173664 PMID33131721show ga Severe Acute Respiratory Syndrome CoronaVirus 2 (SARS-CoV-2) Main protease (M(pro)) is one of the vital drug targets amongst all the coronaviruses, as the protein is indispensable for virus replication. The study aimed to identify promising lead molecules against M(pro) enzyme through virtual screening of Malaria Venture (MMV) Malaria Box (MB) comprising of 400 experimentally proven compounds. The binding affinities were studied using virtual screening based molecular docking, which revealed five molecules having the highest affinity scores compared to the reference molecules. Utilizing the established 3D structure of M(pro) the binding affinity conformations of the docked complexes were studied by Molecular Dynamics (MD) simulations. The MD simulation trajectories were analysed to monitor protein deviation, relative fluctuation, atomic gyration, compactness covariance, residue-residue map and free energy landscapes. Based on the present study outcome, we propose three Malaria_box (MB) compounds, namely, MB_241, MB_250 and MB_266 to be the best lead compounds against M(pro) activity. The compounds may be evaluated for their inhibitory activities using experimental techniques. |*SARS-CoV-2[MESH] |Antiviral Agents/*pharmacology/therapeutic use[MESH] |COVID-19 Drug Treatment[MESH] |Coronavirus 3C Proteases/*antagonists & inhibitors/metabolism[MESH] |Databases, Factual[MESH] |Drug Discovery[MESH] |Humans[MESH] |Malaria/drug therapy[MESH] |Molecular Docking Simulation[MESH] |Molecular Dynamics Simulation[MESH]Screening Malaria-box compounds to identify potential inhibitors again(epmc).pdf DeepDyve Pubget Overpricing