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10.1016/j.scitotenv.2021.146400 http://scihub22266oqcxt.onion/10.1016/j.scitotenv.2021.146400 33794459!7967396!33794459     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       Sci+Total+Environ 2021 ; 781 (ä): 146400 Nephropedia Template TP {{tp|p=33794459|t=2021. Virtual screening of plant-derived compounds against SARS-CoV-2 viral proteins using computational tools |pdf=|usr=}}{{33794459}} gab.com Text Virtual screening of plant-derived compounds against SARS-CoV-2 viral proteins using computational tools JO: Sci Total Environ http://www.kidney.de/pget.php?&tw=1&pmid=33794459 #FOAvip The new SARS-CoV-2, responsible for the COVID-19 pandemic, has been threatening public health worldwide for more than a year. The aim of this work was to evaluate compounds of natural origin, mainly from medicinal plants, as potential SARS-CoV-2 inhibitors through docking studies. The viral spike (S) glycoprotein and the main protease M(pro), involved in the recognition of virus by host cells and in viral replication, respectively, were the main molecular targets in this study. Molecular docking was performed using AutoDock, which allowed us to select the plant actives with the highest affinity towards the viral targets and to identify the interaction molecular sites with the SARS-CoV2 proteins. The best energy binding values for S protein were, in kcal/mol: -19.22 for glycyrrhizin, -17.84 for gitoxin, -12.05 for dicumarol, -10.75 for diosgenin, and -8.12 for delphinidin. For M(pro) were, in kcal/mol: -9.36 for spirostan, -8.75 for N-(3-acetylglycyrrhetinoyl)-2-amino-propanol, -8.41 for alpha-amyrin, -8.35 for oleanane, -8.11 for taraxasterol, and -8.03 for glycyrrhetinic acid. In addition, the synthetic drugs umifenovir, chloroquine, and hydroxychloroquine were used as controls for S protein, while atazanavir and nelfinavir were used for M(pro). Key hydrogen bonds and hydrophobic interactions between natural compounds and the respective viral proteins were identified, allowing us to explain the great affinity obtained in those compounds with the lowest binding energies. These results suggest that these natural compounds could potentially be useful as drugs to be experimentally evaluated against COVID-19. Twit Text FOAVip Virtual screening of plant-derived compounds against SARS-CoV-2 viral proteins using computational tools ????Sci Total Environ http://www.kidney.de/pget.php?&tw=1&pmid=33794459 #FOAvip Twit Text # Free Paper on # # # # # LINK http://www.kidney.de/pget.php?&tw=1&pmid=33794459 #FOAvip English Wikipedia <ref>{{Cite pmid|33794459}}</ref> Virtual screening of plant-derived compounds against SARS-CoV-2 viral proteins using computational tools #MMPMID33794459 Zigolo MA; Goytia MR; Poma HR; Rajal VB; Irazusta VP Sci Total Environ 2021[Aug]; 781 (ä): 146400 PMID33794459show ga The new SARS-CoV-2, responsible for the COVID-19 pandemic, has been threatening public health worldwide for more than a year. The aim of this work was to evaluate compounds of natural origin, mainly from medicinal plants, as potential SARS-CoV-2 inhibitors through docking studies. The viral spike (S) glycoprotein and the main protease M(pro), involved in the recognition of virus by host cells and in viral replication, respectively, were the main molecular targets in this study. Molecular docking was performed using AutoDock, which allowed us to select the plant actives with the highest affinity towards the viral targets and to identify the interaction molecular sites with the SARS-CoV2 proteins. The best energy binding values for S protein were, in kcal/mol: -19.22 for glycyrrhizin, -17.84 for gitoxin, -12.05 for dicumarol, -10.75 for diosgenin, and -8.12 for delphinidin. For M(pro) were, in kcal/mol: -9.36 for spirostan, -8.75 for N-(3-acetylglycyrrhetinoyl)-2-amino-propanol, -8.41 for alpha-amyrin, -8.35 for oleanane, -8.11 for taraxasterol, and -8.03 for glycyrrhetinic acid. In addition, the synthetic drugs umifenovir, chloroquine, and hydroxychloroquine were used as controls for S protein, while atazanavir and nelfinavir were used for M(pro). Key hydrogen bonds and hydrophobic interactions between natural compounds and the respective viral proteins were identified, allowing us to explain the great affinity obtained in those compounds with the lowest binding energies. These results suggest that these natural compounds could potentially be useful as drugs to be experimentally evaluated against COVID-19. |*COVID-19[MESH] |*Pandemics[MESH] |Antiviral Agents[MESH] |Humans[MESH] |Molecular Docking Simulation[MESH] |Pentacyclic Triterpenes[MESH] |Phytochemicals[MESH] |Protease Inhibitors[MESH] |RNA, Viral[MESH] |SARS-CoV-2[MESH]Virtual screening of plant-derived compounds against SARS-CoV-2 viral (epmc).pdf DeepDyve Pubget Overpricing