Use my Search Websuite to scan PubMed, PMCentral, Journal Hosts and Journal Archives, FullText. Kick-your-searchterm to multiple Engines kick-your-query now !>

A dictionary by aggregated review articles of nephrology, medicine and the life sciences Your one-stop-run pathway from word to the immediate pdf of peer-reviewed on-topic knowledge.

10.1038/s41598-020-79918-3 http://scihub22266oqcxt.onion/10.1038/s41598-020-79918-3 33420186!7794216!33420186     free     free     free Warning: file_get_contents(https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pubmed&id=33420186&cmd=llinks): Failed to open stream: HTTP request failed! HTTP/1.1 429 Too Many Requests in C:\Inetpub\vhosts\kidney.de\httpdocs\pget.php on line 215 Deprecated: Implicit conversion from float 219.6 to int loses precision in C:\Inetpub\vhosts\kidney.de\httpdocs\pget.php on line 534 Deprecated: Implicit conversion from float 219.6 to int loses precision in C:\Inetpub\vhosts\kidney.de\httpdocs\pget.php on line 534 Deprecated: Implicit conversion from float 219.6 to int loses precision in C:\Inetpub\vhosts\kidney.de\httpdocs\pget.php on line 534 Deprecated: Implicit conversion from float 219.6 to int loses precision in C:\Inetpub\vhosts\kidney.de\httpdocs\pget.php on line 534       Sci+Rep 2021 ; 11 (1): 234 Nephropedia Template TP {{tp|p=33420186|t=2021. ABBV-744 as a potential inhibitor of SARS-CoV-2 main protease enzyme against COVID-19 |pdf=|usr=}}{{33420186}} gab.com Text ABBV-744 as a potential inhibitor of SARS-CoV-2 main protease enzyme against COVID-19 JO: Sci Rep http://www.kidney.de/pget.php?&tw=1&pmid=33420186 #FOAvip A new pathogen severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2) has spread worldwide and become pandemic with thousands new deaths and infected cases globally. To address coronavirus disease (COVID-19), currently no effective drug or vaccine is available. This necessity motivated us to explore potential lead compounds by considering drug repurposing approach targeting main protease (M(pro)) enzyme of SARS-CoV-2. This enzyme considered to be an attractive drug target as it contributes significantly in mediating viral replication and transcription. Herein, comprehensive computational investigations were performed to identify potential inhibitors of SARS-CoV-2 M(pro) enzyme. The structure-based pharmacophore modeling was developed based on the co-crystallized structure of the enzyme with its biological active inhibitor. The generated hypotheses were applied for virtual screening based PhaseScore. Docking based virtual screening workflow was used to generate hit compounds using HTVS, SP and XP based Glide GScore. The pharmacological and physicochemical properties of the selected lead compounds were characterized using ADMET. Molecular dynamics simulations were performed to explore the binding affinities of the considered lead compounds. Binding energies revealed that compound ABBV-744 binds to the M(pro) with strong affinity (DeltaG(bind) -45.43 kcal/mol), and the complex is more stable in comparison with other protein-ligand complexes. Our study classified three best compounds which could be considered as promising inhibitors against main protease SARS-CoV-2 virus. Twit Text FOAVip ABBV-744 as a potential inhibitor of SARS-CoV-2 main protease enzyme against COVID-19 ????Sci Rep http://www.kidney.de/pget.php?&tw=1&pmid=33420186 #FOAvip Twit Text # Free Paper on # # # # # LINK http://www.kidney.de/pget.php?&tw=1&pmid=33420186 #FOAvip English Wikipedia <ref>{{Cite pmid|33420186}}</ref> ABBV-744 as a potential inhibitor of SARS-CoV-2 main protease enzyme against COVID-19 #MMPMID33420186 Fakhar Z; Khan S; AlOmar SY; Alkhuriji A; Ahmad A Sci Rep 2021[Jan]; 11 (1): 234 PMID33420186show ga A new pathogen severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2) has spread worldwide and become pandemic with thousands new deaths and infected cases globally. To address coronavirus disease (COVID-19), currently no effective drug or vaccine is available. This necessity motivated us to explore potential lead compounds by considering drug repurposing approach targeting main protease (M(pro)) enzyme of SARS-CoV-2. This enzyme considered to be an attractive drug target as it contributes significantly in mediating viral replication and transcription. Herein, comprehensive computational investigations were performed to identify potential inhibitors of SARS-CoV-2 M(pro) enzyme. The structure-based pharmacophore modeling was developed based on the co-crystallized structure of the enzyme with its biological active inhibitor. The generated hypotheses were applied for virtual screening based PhaseScore. Docking based virtual screening workflow was used to generate hit compounds using HTVS, SP and XP based Glide GScore. The pharmacological and physicochemical properties of the selected lead compounds were characterized using ADMET. Molecular dynamics simulations were performed to explore the binding affinities of the considered lead compounds. Binding energies revealed that compound ABBV-744 binds to the M(pro) with strong affinity (DeltaG(bind) -45.43 kcal/mol), and the complex is more stable in comparison with other protein-ligand complexes. Our study classified three best compounds which could be considered as promising inhibitors against main protease SARS-CoV-2 virus. |*COVID-19 Drug Treatment[MESH] |Antiviral Agents/*pharmacology/therapeutic use[MESH] |COVID-19/virology[MESH] |Drug Repositioning[MESH] |Humans[MESH] |Molecular Docking Simulation[MESH] |Protease Inhibitors/*pharmacology/therapeutic use[MESH] |Protein Binding[MESH] |Pyridines/*pharmacology/therapeutic use[MESH] |Pyrroles/*pharmacology/therapeutic use[MESH]ABBV-744 as a potential inhibitor of SARS-CoV-2 main protease enzyme a(epmc).pdf DeepDyve Pubget Overpricing