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10.1016/j.jmgm.2021.107904 http://scihub22266oqcxt.onion/10.1016/j.jmgm.2021.107904 33798836!7980232!33798836     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 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       J+Mol+Graph+Model 2021 ; 105 (ä): 107904 Nephropedia Template TP {{tp|p=33798836|t=2021. Rutin and flavone analogs as prospective SARS-CoV-2 main protease inhibitors: In silico drug discovery study |pdf=|usr=}}{{33798836}} gab.com Text Rutin and flavone analogs as prospective SARS-CoV-2 main protease inhibitors: In silico drug discovery study JO: J Mol Graph Model http://www.kidney.de/pget.php?&tw=1&pmid=33798836 #FOAvip Coronavirus disease 2019 (COVID-19) is a new pandemic characterized by quick spreading and illness of the respiratory system. To date, there is no specific therapy for Severe Acute Respiratory Syndrome coronavirus 2 (SARS-CoV-2). Flavonoids, especially rutin, have attracted considerable interest as a prospective SARS-CoV-2 main protease (M(pro)) inhibitor. In this study, a database containing 2017 flavone analogs was prepared and screened against SARS-CoV-2 M(pro) using the molecular docking technique. According to the results, 371 flavone analogs exhibited good potency towards M(pro) with docking scores less than -9.0 kcal/mol. Molecular dynamics (MD) simulations, followed by molecular mechanics-generalized Born surface area (MM/GBSA) binding energy calculations, were performed for the top potent analogs in complex with M(pro). Compared to rutin, PubChem-129-716-607 and PubChem-885-071-27 showed better binding affinities against SARS-CoV-2 M(pro) over 150 ns MD course with DeltaG(binding) values of -69.0 and -68.1 kcal/mol, respectively. Structural and energetic analyses demonstrated high stability of the identified analogs inside the SARS-CoV-2 M(pro) active site over 150 ns MD simulations. The oral bioavailabilities of probable SARS-CoV-2 M(pro) inhibitors were underpinned using drug-likeness parameters. A comparison of the binding affinities demonstrated that the MM/GBSA binding energies of the identified flavone analogs were approximately three and two times less than those of lopinavir and baicalein, respectively. In conclusion, PubChem-129-716-607 and PubChem-885-071-27 are promising anti-COVID-19 drug candidates that warrant further clinical investigations. Twit Text FOAVip Rutin and flavone analogs as prospective SARS-CoV-2 main protease inhibitors: In silico drug discovery study ????J Mol Graph Model http://www.kidney.de/pget.php?&tw=1&pmid=33798836 #FOAvip Twit Text # Free Paper on # # # # # LINK http://www.kidney.de/pget.php?&tw=1&pmid=33798836 #FOAvip English Wikipedia <ref>{{Cite pmid|33798836}}</ref> Rutin and flavone analogs as prospective SARS-CoV-2 main protease inhibitors: In silico drug discovery study #MMPMID33798836 Ibrahim MAA; Mohamed EAR; Abdelrahman AHM; Allemailem KS; Moustafa MF; Shawky AM; Mahzari A; Hakami AR; Abdeljawaad KAA; Atia MAM J Mol Graph Model 2021[Jun]; 105 (ä): 107904 PMID33798836show ga Coronavirus disease 2019 (COVID-19) is a new pandemic characterized by quick spreading and illness of the respiratory system. To date, there is no specific therapy for Severe Acute Respiratory Syndrome coronavirus 2 (SARS-CoV-2). Flavonoids, especially rutin, have attracted considerable interest as a prospective SARS-CoV-2 main protease (M(pro)) inhibitor. In this study, a database containing 2017 flavone analogs was prepared and screened against SARS-CoV-2 M(pro) using the molecular docking technique. According to the results, 371 flavone analogs exhibited good potency towards M(pro) with docking scores less than -9.0 kcal/mol. Molecular dynamics (MD) simulations, followed by molecular mechanics-generalized Born surface area (MM/GBSA) binding energy calculations, were performed for the top potent analogs in complex with M(pro). Compared to rutin, PubChem-129-716-607 and PubChem-885-071-27 showed better binding affinities against SARS-CoV-2 M(pro) over 150 ns MD course with DeltaG(binding) values of -69.0 and -68.1 kcal/mol, respectively. Structural and energetic analyses demonstrated high stability of the identified analogs inside the SARS-CoV-2 M(pro) active site over 150 ns MD simulations. The oral bioavailabilities of probable SARS-CoV-2 M(pro) inhibitors were underpinned using drug-likeness parameters. A comparison of the binding affinities demonstrated that the MM/GBSA binding energies of the identified flavone analogs were approximately three and two times less than those of lopinavir and baicalein, respectively. In conclusion, PubChem-129-716-607 and PubChem-885-071-27 are promising anti-COVID-19 drug candidates that warrant further clinical investigations. |*COVID-19[MESH] |*Flavones/pharmacology[MESH] |Drug Discovery[MESH] |Humans[MESH] |Molecular Docking Simulation[MESH] |Prospective Studies[MESH] |Protease Inhibitors[MESH] |Rutin/pharmacology[MESH]Rutin and flavone analogs as prospective SARS-CoV-2 main protease inhi(epmc).pdf DeepDyve Pubget Overpricing