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10.1007/s00894-021-04833-x http://scihub22266oqcxt.onion/10.1007/s00894-021-04833-x 34236507!8264176!34236507     free     free     free Deprecated: Implicit conversion from float 233.6 to int loses precision in C:\Inetpub\vhosts\kidney.de\httpdocs\pget.php on line 534 Deprecated: Implicit conversion from float 233.6 to int loses precision in C:\Inetpub\vhosts\kidney.de\httpdocs\pget.php on line 534 Deprecated: Implicit conversion from float 233.6 to int loses precision in C:\Inetpub\vhosts\kidney.de\httpdocs\pget.php on line 534 Deprecated: Implicit conversion from float 233.6 to int loses precision in C:\Inetpub\vhosts\kidney.de\httpdocs\pget.php on line 534 Deprecated: Implicit conversion from float 233.6 to int loses precision in C:\Inetpub\vhosts\kidney.de\httpdocs\pget.php on line 534 Deprecated: Implicit conversion from float 267.2 to int loses precision in C:\Inetpub\vhosts\kidney.de\httpdocs\pget.php on line 534 Deprecated: Implicit conversion from float 267.2 to int loses precision in C:\Inetpub\vhosts\kidney.de\httpdocs\pget.php on line 534 Deprecated: Implicit conversion from float 267.2 to int loses precision in C:\Inetpub\vhosts\kidney.de\httpdocs\pget.php on line 534       J+Mol+Model 2021 ; 27 (8): 221 Nephropedia Template TP {{tp|p=34236507|t=2021. Luteolin: a blocker of SARS-CoV-2 cell entry based on relaxed complex scheme, molecular dynamics simulation, and metadynamics |pdf=|usr=}}{{34236507}} gab.com Text Luteolin: a blocker of SARS-CoV-2 cell entry based on relaxed complex scheme, molecular dynamics simulation, and metadynamics JO: J Mol Model http://www.kidney.de/pget.php?&tw=1&pmid=34236507 #FOAvip Natural products have served human life as medications for centuries. During the outbreak of COVID-19, a number of naturally derived compounds and extracts have been tested or used as potential remedies against COVID-19. Tetradenia riparia extract is one of the plant extracts that have been deployed and claimed to manage and control COVID-19 by some communities in Tanzania and other African countries. The active compounds isolated from T. riparia are known to possess various biological properties including antimalarial and antiviral. However, the underlying mechanism of the active compounds against SARS-CoV-2 remains unknown. Results in the present work have been interpreted from the view point of computational methods including molecular dynamics, free energy methods, and metadynamics to establish the related mechanism of action. Among the constituents of T. riparia studied, luteolin inhibited viral cell entry and was thermodynamically stable. The title compound exhibit residence time and unbinding kinetics of 68.86 ms and 0.014 /ms, respectively. The findings suggest that luteolin could be potent blocker of SARS-CoV-2 cell entry. The study shades lights towards identification of bioactive constituents from T. riparia against COVID-19, and thus bioassay can be carried out to further validate such observations. Twit Text FOAVip Luteolin: a blocker of SARS-CoV-2 cell entry based on relaxed complex scheme, molecular dynamics simulation, and metadynamics ????J Mol Model http://www.kidney.de/pget.php?&tw=1&pmid=34236507 #FOAvip Twit Text # Free Paper on # # # # # LINK http://www.kidney.de/pget.php?&tw=1&pmid=34236507 #FOAvip English Wikipedia <ref>{{Cite pmid|34236507}}</ref> Luteolin: a blocker of SARS-CoV-2 cell entry based on relaxed complex scheme, molecular dynamics simulation, and metadynamics #MMPMID34236507 Shadrack DM; Deogratias G; Kiruri LW; Onoka I; Vianney JM; Swai H; Nyandoro SS J Mol Model 2021[Jul]; 27 (8): 221 PMID34236507show ga Natural products have served human life as medications for centuries. During the outbreak of COVID-19, a number of naturally derived compounds and extracts have been tested or used as potential remedies against COVID-19. Tetradenia riparia extract is one of the plant extracts that have been deployed and claimed to manage and control COVID-19 by some communities in Tanzania and other African countries. The active compounds isolated from T. riparia are known to possess various biological properties including antimalarial and antiviral. However, the underlying mechanism of the active compounds against SARS-CoV-2 remains unknown. Results in the present work have been interpreted from the view point of computational methods including molecular dynamics, free energy methods, and metadynamics to establish the related mechanism of action. Among the constituents of T. riparia studied, luteolin inhibited viral cell entry and was thermodynamically stable. The title compound exhibit residence time and unbinding kinetics of 68.86 ms and 0.014 /ms, respectively. The findings suggest that luteolin could be potent blocker of SARS-CoV-2 cell entry. The study shades lights towards identification of bioactive constituents from T. riparia against COVID-19, and thus bioassay can be carried out to further validate such observations. |*COVID-19 Drug Treatment[MESH] |*Molecular Dynamics Simulation[MESH] |Angiotensin-Converting Enzyme 2/metabolism[MESH] |Antiviral Agents/isolation & purification/metabolism/*pharmacology[MESH] |Binding Sites[MESH] |COVID-19/virology[MESH] |Host-Pathogen Interactions[MESH] |Humans[MESH] |Kinetics[MESH] |Lamiaceae/chemistry[MESH] |Luteolin/isolation & purification/metabolism/*pharmacology[MESH] |Plant Extracts/isolation & purification/metabolism/*pharmacology[MESH] |Protein Binding[MESH] |Protein Conformation[MESH] |Receptors, Virus/metabolism[MESH] |SARS-CoV-2/*drug effects/pathogenicity[MESH] |Spike Glycoprotein, Coronavirus/metabolism[MESH]Luteolin: a blocker of SARS-CoV-2 cell entry based on relaxed complex (epmc).pdf DeepDyve Pubget Overpricing