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10.1016/j.molstruc.2021.130897 http://scihub22266oqcxt.onion/10.1016/j.molstruc.2021.130897 34149065!8205609!34149065     free     free     free Deprecated: Implicit conversion from float 213.6 to int loses precision in C:\Inetpub\vhosts\kidney.de\httpdocs\pget.php on line 534 Deprecated: Implicit conversion from float 213.6 to int loses precision in C:\Inetpub\vhosts\kidney.de\httpdocs\pget.php on line 534 Deprecated: Implicit conversion from float 213.6 to int loses precision in C:\Inetpub\vhosts\kidney.de\httpdocs\pget.php on line 534 Deprecated: Implicit conversion from float 213.6 to int loses precision in C:\Inetpub\vhosts\kidney.de\httpdocs\pget.php on line 534 Deprecated: Implicit conversion from float 213.6 to int loses precision in C:\Inetpub\vhosts\kidney.de\httpdocs\pget.php on line 534 Deprecated: Implicit conversion from float 247.2 to int loses precision in C:\Inetpub\vhosts\kidney.de\httpdocs\pget.php on line 534 Deprecated: Implicit conversion from float 247.2 to int loses precision in C:\Inetpub\vhosts\kidney.de\httpdocs\pget.php on line 534 Deprecated: Implicit conversion from float 247.2 to int loses precision in C:\Inetpub\vhosts\kidney.de\httpdocs\pget.php on line 534 Deprecated: Implicit conversion from float 247.2 to int loses precision in C:\Inetpub\vhosts\kidney.de\httpdocs\pget.php on line 534       J+Mol+Struct 2021 ; 1244 (ä): 130897 Nephropedia Template TP {{tp|p=34149065|t=2021. COVID-19: In silico identification of potent alpha-ketoamide inhibitors targeting the main protease of the SARS-CoV-2 |pdf=|usr=}}{{34149065}} gab.com Text COVID-19: In silico identification of potent alpha-ketoamide inhibitors targeting the main protease of the SARS-CoV-2 JO: J Mol Struct http://www.kidney.de/pget.php?&tw=1&pmid=34149065 #FOAvip The COVID-19 has been creating a global crisis, causing countless deaths and unbearable panic. Despite the progress made in the development of the vaccine, there is an urge need for the discovery of antivirals that may better work at different stages of SARS-CoV-2 reproduction. The main protease (M(pro)) of the SARS-CoV-2 is a crucial therapeutic target due to its critical function in virus replication. The alpha-ketoamide derivatives represent an important class of inhibitors against the M(pro) of the SARS-CoV. While there is 99% sequence similarity between SARS-CoV and SARS-CoV-2 main proteases, anti-SARS-CoV compounds may have a huge demonstration's prospect of their effectiveness against the SARS-CoV-2. In this study, we applied various computational approaches to investigate the inhibition potency of novel designed alpha-ketoamide-based compounds. In this regard, a set of 21 alpha-ketoamides was employed to construct a QSAR model, using the genetic algorithm-multiple linear regression (GA-MLR), as well as a pharmacophore fit model. Based on the GA-MLR model, 713 new designed molecules were reduced to 150 promising hits, which were later subject to the established pharmacophore fit model. Among the 150 compounds, the best selected compounds (3 hits) with greater pharmacophore fit score were further studied via molecular docking, molecular dynamic simulations along with the Absorption, distribution, metabolism, excretion, and toxicity (ADMET) analysis. Our approach revealed that the three hit compounds could serve as potential inhibitors against the SARS-CoV-2 M(pro) target. Twit Text FOAVip COVID-19: In silico identification of potent alpha-ketoamide inhibitors targeting the main protease of the SARS-CoV-2 ????J Mol Struct http://www.kidney.de/pget.php?&tw=1&pmid=34149065 #FOAvip Twit Text # Free Paper on # # # # # LINK http://www.kidney.de/pget.php?&tw=1&pmid=34149065 #FOAvip English Wikipedia <ref>{{Cite pmid|34149065}}</ref> COVID-19: In silico identification of potent alpha-ketoamide inhibitors targeting the main protease of the SARS-CoV-2 #MMPMID34149065 Oubahmane M; Hdoufane I; Bjij I; Jerves C; Villemin D; Cherqaoui D J Mol Struct 2021[Nov]; 1244 (ä): 130897 PMID34149065show ga The COVID-19 has been creating a global crisis, causing countless deaths and unbearable panic. Despite the progress made in the development of the vaccine, there is an urge need for the discovery of antivirals that may better work at different stages of SARS-CoV-2 reproduction. The main protease (M(pro)) of the SARS-CoV-2 is a crucial therapeutic target due to its critical function in virus replication. The alpha-ketoamide derivatives represent an important class of inhibitors against the M(pro) of the SARS-CoV. While there is 99% sequence similarity between SARS-CoV and SARS-CoV-2 main proteases, anti-SARS-CoV compounds may have a huge demonstration's prospect of their effectiveness against the SARS-CoV-2. In this study, we applied various computational approaches to investigate the inhibition potency of novel designed alpha-ketoamide-based compounds. In this regard, a set of 21 alpha-ketoamides was employed to construct a QSAR model, using the genetic algorithm-multiple linear regression (GA-MLR), as well as a pharmacophore fit model. Based on the GA-MLR model, 713 new designed molecules were reduced to 150 promising hits, which were later subject to the established pharmacophore fit model. Among the 150 compounds, the best selected compounds (3 hits) with greater pharmacophore fit score were further studied via molecular docking, molecular dynamic simulations along with the Absorption, distribution, metabolism, excretion, and toxicity (ADMET) analysis. Our approach revealed that the three hit compounds could serve as potential inhibitors against the SARS-CoV-2 M(pro) target. äCOVID-19: In silico identification of potent alpha-ketoamide inhibitor(epmc).pdf DeepDyve Pubget Overpricing