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10.1016/j.foodchem.2021.130589 http://scihub22266oqcxt.onion/10.1016/j.foodchem.2021.130589 34311241!8314115!34311241     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       Food+Chem 2022 ; 366 (ä): 130589 Nephropedia Template TP {{tp|p=34311241|t=2022. Computational modeling predicts potential effects of the herbal infusion "horchata" against COVID-19 |pdf=|usr=}}{{34311241}} gab.com Text Computational modeling predicts potential effects of the herbal infusion "horchata" against COVID-19 JO: Food Chem http://www.kidney.de/pget.php?&tw=1&pmid=34311241 #FOAvip Bioactive plant-derived molecules have emerged as therapeutic alternatives in the fight against the COVID-19 pandemic. In this investigation, principal bioactive compounds of the herbal infusion "horchata" from Ecuador were studied as potential novel inhibitors of the SARS-CoV-2 virus. The chemical composition of horchata was determined through a HPLC-DAD/ESI-MS(n) and GC-MS analysis while the inhibitory potential of the compounds on SARS-CoV-2 was determined by a computational prediction using various strategies, such as molecular docking and molecular dynamics simulations. Up to 51 different compounds were identified. The computational analysis of predicted targets reveals the compounds' possible anti-inflammatory (no steroidal) and antioxidant effects. Three compounds were identified as candidates for M(pro) inhibition: benzoic acid, 2-(ethylthio)-ethyl ester, l-Leucine-N-isobutoxycarbonyl-N-methyl-heptyl and isorhamnetin and for PL(pro): isorhamnetin-3-O-(6-Orhamnosyl-galactoside), dihydroxy-methoxyflavanone and dihydroxyphenyl)-5-hydroxy-4-oxochromen-7-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid. Our results suggest the potential of Ecuadorian horchata infusion as a starting scaffold for the development of new inhibitors of the SARS-CoV-2 M(pro) and PL(pro) enzymes. Twit Text FOAVip Computational modeling predicts potential effects of the herbal infusion "horchata" against COVID-19 ????Food Chem http://www.kidney.de/pget.php?&tw=1&pmid=34311241 #FOAvip Twit Text # Free Paper on # # # # # LINK http://www.kidney.de/pget.php?&tw=1&pmid=34311241 #FOAvip English Wikipedia <ref>{{Cite pmid|34311241}}</ref> Computational modeling predicts potential effects of the herbal infusion "horchata" against COVID-19 #MMPMID34311241 Tejera E; Perez-Castillo Y; Toscano G; Noboa AL; Ochoa-Herrera V; Giampieri F; Alvarez-Suarez JM Food Chem 2022[Jan]; 366 (ä): 130589 PMID34311241show ga Bioactive plant-derived molecules have emerged as therapeutic alternatives in the fight against the COVID-19 pandemic. In this investigation, principal bioactive compounds of the herbal infusion "horchata" from Ecuador were studied as potential novel inhibitors of the SARS-CoV-2 virus. The chemical composition of horchata was determined through a HPLC-DAD/ESI-MS(n) and GC-MS analysis while the inhibitory potential of the compounds on SARS-CoV-2 was determined by a computational prediction using various strategies, such as molecular docking and molecular dynamics simulations. Up to 51 different compounds were identified. The computational analysis of predicted targets reveals the compounds' possible anti-inflammatory (no steroidal) and antioxidant effects. Three compounds were identified as candidates for M(pro) inhibition: benzoic acid, 2-(ethylthio)-ethyl ester, l-Leucine-N-isobutoxycarbonyl-N-methyl-heptyl and isorhamnetin and for PL(pro): isorhamnetin-3-O-(6-Orhamnosyl-galactoside), dihydroxy-methoxyflavanone and dihydroxyphenyl)-5-hydroxy-4-oxochromen-7-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid. Our results suggest the potential of Ecuadorian horchata infusion as a starting scaffold for the development of new inhibitors of the SARS-CoV-2 M(pro) and PL(pro) enzymes. |*COVID-19[MESH] |Humans[MESH] |Molecular Docking Simulation[MESH] |Molecular Dynamics Simulation[MESH] |Pandemics[MESH] |Protease Inhibitors[MESH]Computational modeling predicts potential effects of the herbal infusi(epmc).pdf DeepDyve Pubget Overpricing