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10.1080/07391102.2020.1772112 http://scihub22266oqcxt.onion/10.1080/07391102.2020.1772112 32448034!7284142!32448034     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 Deprecated: Implicit conversion from float 245.2 to int loses precision in C:\Inetpub\vhosts\kidney.de\httpdocs\pget.php on line 534       J+Biomol+Struct+Dyn 2021 ; 39 (10): 3760-3770 Nephropedia Template TP {{tp|p=32448034|t=2021. Identification of phytochemical inhibitors against main protease of COVID-19 using molecular modeling approaches |pdf=|usr=}}{{32448034}} gab.com Text Identification of phytochemical inhibitors against main protease of COVID-19 using molecular modeling approaches JO: J Biomol Struct Dyn http://www.kidney.de/pget.php?&tw=1&pmid=32448034 #FOAvip Severe acute respiratory syndrome coronavirus-2 (SARS-CoV-2) is a novel corona virus that causes corona virus disease 2019 (COVID-19). The COVID-19 rapidly spread across the nations with high mortality rate even as very little is known to contain the virus at present. In the current study, we report novel natural metabolites namely, ursolic acid, carvacrol and oleanolic acid as the potential inhibitors against main protease (M(pro)) of COVID-19 by using integrated molecular modeling approaches. From a combination of molecular docking and molecular dynamic (MD) simulations, we found three ligands bound to protease during 50 ns of MD simulations. Furthermore, the molecular mechanic/generalized/Born/Poisson-Boltzmann surface area (MM/G/P/BSA) free energy calculations showed that these chemical molecules have stable and favourable energies causing strong binding with binding site of M(pro) protein. All these three molecules, namely, ursolic acid, carvacrol and oleanolic acid, have passed the ADME (Absorption, Distribution, Metabolism, and Excretion) property as well as Lipinski's rule of five. The study provides a basic foundation and suggests that the three phytochemicals, viz. ursolic acid, carvacrol and oleanolic acid could serve as potential inhibitors in regulating the M(pro) protein's function and controlling viral replication. Communicated by Ramaswamy H. Sarma. Twit Text FOAVip Identification of phytochemical inhibitors against main protease of COVID-19 using molecular modeling approaches ????J Biomol Struct Dyn http://www.kidney.de/pget.php?&tw=1&pmid=32448034 #FOAvip Twit Text # Free Paper on # # # # # LINK http://www.kidney.de/pget.php?&tw=1&pmid=32448034 #FOAvip English Wikipedia <ref>{{Cite pmid|32448034}}</ref> Identification of phytochemical inhibitors against main protease of COVID-19 using molecular modeling approaches #MMPMID32448034 Kumar A; Choudhir G; Shukla SK; Sharma M; Tyagi P; Bhushan A; Rathore M J Biomol Struct Dyn 2021[Jul]; 39 (10): 3760-3770 PMID32448034show ga Severe acute respiratory syndrome coronavirus-2 (SARS-CoV-2) is a novel corona virus that causes corona virus disease 2019 (COVID-19). The COVID-19 rapidly spread across the nations with high mortality rate even as very little is known to contain the virus at present. In the current study, we report novel natural metabolites namely, ursolic acid, carvacrol and oleanolic acid as the potential inhibitors against main protease (M(pro)) of COVID-19 by using integrated molecular modeling approaches. From a combination of molecular docking and molecular dynamic (MD) simulations, we found three ligands bound to protease during 50 ns of MD simulations. Furthermore, the molecular mechanic/generalized/Born/Poisson-Boltzmann surface area (MM/G/P/BSA) free energy calculations showed that these chemical molecules have stable and favourable energies causing strong binding with binding site of M(pro) protein. All these three molecules, namely, ursolic acid, carvacrol and oleanolic acid, have passed the ADME (Absorption, Distribution, Metabolism, and Excretion) property as well as Lipinski's rule of five. The study provides a basic foundation and suggests that the three phytochemicals, viz. ursolic acid, carvacrol and oleanolic acid could serve as potential inhibitors in regulating the M(pro) protein's function and controlling viral replication. Communicated by Ramaswamy H. Sarma. |Coronavirus 3C Proteases/*antagonists & inhibitors[MESH] |Molecular Docking Simulation[MESH] |Phytochemicals/*pharmacology[MESH] |Protease Inhibitors/*pharmacology[MESH]Identification of phytochemical inhibitors against main protease of CO(epmc).pdf DeepDyve Pubget Overpricing