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10.3390/ijms22083957 http://scihub22266oqcxt.onion/10.3390/ijms22083957 33921228!8069282!33921228     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       Int+J+Mol+Sci 2021 ; 22 (8): ä Nephropedia Template TP {{tp|p=33921228|t=2021. SARS-CoV-2 Papain-Like Protease Potential Inhibitors-In Silico Quantitative Assessment |pdf=|usr=}}{{33921228}} gab.com Text SARS-CoV-2 Papain-Like Protease Potential Inhibitors-In Silico Quantitative Assessment JO: Int J Mol Sci http://www.kidney.de/pget.php?&tw=1&pmid=33921228 #FOAvip Severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2) encodes the papain-like protease (PLpro). The protein not only plays an essential role in viral replication but also cleaves ubiquitin and ubiquitin-like interferon-stimulated gene 15 protein (ISG15) from host proteins, making it an important target for developing new antiviral drugs. In this study, we searched for novel, noncovalent potential PLpro inhibitors by employing a multistep in silico screening of a 15 million compound library. The selectivity of the best-scored compounds was evaluated by checking their binding affinity to the human ubiquitin carboxy-terminal hydrolase L1 (UCH-L1), which, as a deubiquitylating enzyme, exhibits structural and functional similarities to the PLpro. As a result, we identified 387 potential, selective PLpro inhibitors, from which we retrieved the 20 best compounds according to their IC(50) values toward PLpro estimated by a multiple linear regression model. The selected candidates display potential activity against the protein with IC(50) values in the nanomolar range from approximately 159 to 505 nM and mostly adopt a similar binding mode to the known, noncovalent SARS-CoV-2 PLpro inhibitors. We further propose the six most promising compounds for future in vitro evaluation. The results for the top potential PLpro inhibitors are deposited in the database prepared to facilitate research on anti-SARS-CoV-2 drugs. Twit Text FOAVip SARS-CoV-2 Papain-Like Protease Potential Inhibitors-In Silico Quantitative Assessment ????Int J Mol Sci http://www.kidney.de/pget.php?&tw=1&pmid=33921228 #FOAvip Twit Text # Free Paper on # # # # # LINK http://www.kidney.de/pget.php?&tw=1&pmid=33921228 #FOAvip English Wikipedia <ref>{{Cite pmid|33921228}}</ref> SARS-CoV-2 Papain-Like Protease Potential Inhibitors-In Silico Quantitative Assessment #MMPMID33921228 Stasiulewicz A; Maksymiuk AW; Nguyen ML; Belza B; Sulkowska JI Int J Mol Sci 2021[Apr]; 22 (8): ä PMID33921228show ga Severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2) encodes the papain-like protease (PLpro). The protein not only plays an essential role in viral replication but also cleaves ubiquitin and ubiquitin-like interferon-stimulated gene 15 protein (ISG15) from host proteins, making it an important target for developing new antiviral drugs. In this study, we searched for novel, noncovalent potential PLpro inhibitors by employing a multistep in silico screening of a 15 million compound library. The selectivity of the best-scored compounds was evaluated by checking their binding affinity to the human ubiquitin carboxy-terminal hydrolase L1 (UCH-L1), which, as a deubiquitylating enzyme, exhibits structural and functional similarities to the PLpro. As a result, we identified 387 potential, selective PLpro inhibitors, from which we retrieved the 20 best compounds according to their IC(50) values toward PLpro estimated by a multiple linear regression model. The selected candidates display potential activity against the protein with IC(50) values in the nanomolar range from approximately 159 to 505 nM and mostly adopt a similar binding mode to the known, noncovalent SARS-CoV-2 PLpro inhibitors. We further propose the six most promising compounds for future in vitro evaluation. The results for the top potential PLpro inhibitors are deposited in the database prepared to facilitate research on anti-SARS-CoV-2 drugs. |Animals[MESH] |Antiviral Agents/*chemistry/*metabolism/toxicity[MESH] |Computer Simulation[MESH] |Coronavirus Papain-Like Proteases/*antagonists & inhibitors[MESH] |Crystallography, X-Ray[MESH] |Databases, Chemical[MESH] |Databases, Protein[MESH] |Drug Evaluation, Preclinical[MESH] |Humans[MESH] |Inhibitory Concentration 50[MESH] |Lethal Dose 50[MESH] |Ligands[MESH] |Mutagenicity Tests[MESH] |Protease Inhibitors/*chemistry/*metabolism/toxicity[MESH] |Quantitative Structure-Activity Relationship[MESH] |Rats[MESH] |SARS-CoV-2/*enzymology[MESH]SARS-CoV-2 Papain-Like Protease Potential Inhibitors-In Silico Quantit(epmc).pdf DeepDyve Pubget Overpricing