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10.3390/molecules26123775 http://scihub22266oqcxt.onion/10.3390/molecules26123775 34205768!8235472!34205768     free     free     free Deprecated: Implicit conversion from float 231.6 to int loses precision in C:\Inetpub\vhosts\kidney.de\httpdocs\pget.php on line 534 Deprecated: Implicit conversion from float 231.6 to int loses precision in C:\Inetpub\vhosts\kidney.de\httpdocs\pget.php on line 534 Deprecated: Implicit conversion from float 231.6 to int loses precision in C:\Inetpub\vhosts\kidney.de\httpdocs\pget.php on line 534 Deprecated: Implicit conversion from float 231.6 to int loses precision in C:\Inetpub\vhosts\kidney.de\httpdocs\pget.php on line 534 Deprecated: Implicit conversion from float 231.6 to int loses precision in C:\Inetpub\vhosts\kidney.de\httpdocs\pget.php on line 534 Deprecated: Implicit conversion from float 231.6 to int loses precision in C:\Inetpub\vhosts\kidney.de\httpdocs\pget.php on line 534       Molecules 2021 ; 26 (12): ä Nephropedia Template TP {{tp|p=34205768|t=2021. Targeting 3CLpro and SARS-CoV-2 RdRp by Amphimedon sp Metabolites: A Computational Study |pdf=|usr=}}{{34205768}} gab.com Text Targeting 3CLpro and SARS-CoV-2 RdRp by Amphimedon sp Metabolites: A Computational Study JO: Molecules http://www.kidney.de/pget.php?&tw=1&pmid=34205768 #FOAvip Since December 2019, novel coronavirus disease 2019 (COVID-19) pandemic has caused tremendous economic loss and serious health problems worldwide. In this study, we investigated 14 natural compounds isolated from Amphimedon sp. via a molecular docking study, to examine their ability to act as anti-COVID-19 agents. Moreover, the pharmacokinetic properties of the most promising compounds were studied. The docking study showed that virtually screened compounds were effective against the new coronavirus via dual inhibition of SARS-CoV-2 RdRp and the 3CL main protease. In particular, nakinadine B (1), 20-hepacosenoic acid (11) and amphimedoside C (12) were the most promising compounds, as they demonstrated good interactions with the pockets of both enzymes. Based on the analysis of the molecular docking results, compounds 1 and 12 were selected for molecular dynamics simulation studies. Our results showed Amphimedon sp. to be a rich source for anti-COVID-19 metabolites. Twit Text FOAVip Targeting 3CLpro and SARS-CoV-2 RdRp by Amphimedon sp Metabolites: A Computational Study ????Molecules http://www.kidney.de/pget.php?&tw=1&pmid=34205768 #FOAvip Twit Text # Free Paper on # # # # # LINK http://www.kidney.de/pget.php?&tw=1&pmid=34205768 #FOAvip English Wikipedia <ref>{{Cite pmid|34205768}}</ref> Targeting 3CLpro and SARS-CoV-2 RdRp by Amphimedon sp Metabolites: A Computational Study #MMPMID34205768 Shady NH; Hayallah AM; Mohamed MFA; Ghoneim MM; Chilingaryan G; Al-Sanea MM; Fouad MA; Kamel MS; Abdelmohsen UR Molecules 2021[Jun]; 26 (12): ä PMID34205768show ga Since December 2019, novel coronavirus disease 2019 (COVID-19) pandemic has caused tremendous economic loss and serious health problems worldwide. In this study, we investigated 14 natural compounds isolated from Amphimedon sp. via a molecular docking study, to examine their ability to act as anti-COVID-19 agents. Moreover, the pharmacokinetic properties of the most promising compounds were studied. The docking study showed that virtually screened compounds were effective against the new coronavirus via dual inhibition of SARS-CoV-2 RdRp and the 3CL main protease. In particular, nakinadine B (1), 20-hepacosenoic acid (11) and amphimedoside C (12) were the most promising compounds, as they demonstrated good interactions with the pockets of both enzymes. Based on the analysis of the molecular docking results, compounds 1 and 12 were selected for molecular dynamics simulation studies. Our results showed Amphimedon sp. to be a rich source for anti-COVID-19 metabolites. |Amino Sugars/chemistry/pharmacology[MESH] |Animals[MESH] |Antiviral Agents/chemistry/pharmacology[MESH] |Binding Sites[MESH] |Biological Products/*chemistry/isolation & purification/pharmacokinetics/*pharmacology[MESH] |COVID-19 Drug Treatment[MESH] |Computational Biology[MESH] |Coronavirus 3C Proteases/antagonists & inhibitors/*chemistry/metabolism[MESH] |Humans[MESH] |Ligands[MESH] |Models, Molecular[MESH] |Molecular Docking Simulation[MESH] |Molecular Dynamics Simulation[MESH] |Porifera/*chemistry/*metabolism[MESH] |Protease Inhibitors/chemistry/pharmacology[MESH] |Pyridines/chemistry/pharmacology[MESH] |RNA-Dependent RNA Polymerase/antagonists & inhibitors/*chemistry/metabolism[MESH]Targeting 3CLpro and SARS-CoV-2 RdRp by Amphimedon sp Metabolites: A (epmc).pdf DeepDyve Pubget Overpricing