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10.1016/j.jmgm.2021.107968 http://scihub22266oqcxt.onion/10.1016/j.jmgm.2021.107968 34311260!8219481!34311260     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+Graph+Model 2021 ; 108 (ä): 107968 Nephropedia Template TP {{tp|p=34311260|t=2021. Transcription factor NF-kappaB as target for SARS-CoV-2 drug discovery efforts using inflammation-based QSAR screening model |pdf=|usr=}}{{34311260}} gab.com Text Transcription factor NF-kappaB as target for SARS-CoV-2 drug discovery efforts using inflammation-based QSAR screening model JO: J Mol Graph Model http://www.kidney.de/pget.php?&tw=1&pmid=34311260 #FOAvip NF-kappaB is a central regulator of immunity and inflammation. It is suggested that the inflammatory response mediated by SARS-CoV-2 is predominated by NF-kappaB activation. Thus, NF-kappaB inhibition is considered a potential therapeutic strategy for COVID-19. The aim of this study was to identify potential anti-inflammation lead molecules that target NF-kappaB using a quantitative structure-activity relationships (QSAR) model of currently used and investigated anti-inflammatory drugs as the basis for screening. We applied an integrated approach by starting with the inflammation-based QSAR model to screen three libraries containing more than 220,000 drug-like molecules for the purpose of finding potential drugs that target the NF-kappaB/IkappaBalpha p50/p65 (RelA) complex. We also used QSAR models to rule out molecules that were predicted to be toxic. Among screening libraries, 382 molecules were selected as potentially nontoxic and were analyzed further by short and long molecular dynamics (MD) simulations and free energy calculations. We have discovered five hit ligands with highly predicted anti-inflammation activity and nearly no predicted toxicities which had strongly favorable protein-ligand interactions and conformational stability at the binding pocket compared to a known NF-kappaB inhibitor (procyanidin B2). We propose these hit molecules as potential NF-kappaB inhibitors which can be further investigated in pre-clinical studies against SARS-CoV-2 and may be used as a scaffold for chemical optimization and drug development efforts. Twit Text FOAVip Transcription factor NF-kappaB as target for SARS-CoV-2 drug discovery efforts using inflammation-based QSAR screening model ????J Mol Graph Model http://www.kidney.de/pget.php?&tw=1&pmid=34311260 #FOAvip Twit Text # Free Paper on # # # # # LINK http://www.kidney.de/pget.php?&tw=1&pmid=34311260 #FOAvip English Wikipedia <ref>{{Cite pmid|34311260}}</ref> Transcription factor NF-kappaB as target for SARS-CoV-2 drug discovery efforts using inflammation-based QSAR screening model #MMPMID34311260 Kanan T; Kanan D; Al Shardoub EJ; Durdagi S J Mol Graph Model 2021[Nov]; 108 (ä): 107968 PMID34311260show ga NF-kappaB is a central regulator of immunity and inflammation. It is suggested that the inflammatory response mediated by SARS-CoV-2 is predominated by NF-kappaB activation. Thus, NF-kappaB inhibition is considered a potential therapeutic strategy for COVID-19. The aim of this study was to identify potential anti-inflammation lead molecules that target NF-kappaB using a quantitative structure-activity relationships (QSAR) model of currently used and investigated anti-inflammatory drugs as the basis for screening. We applied an integrated approach by starting with the inflammation-based QSAR model to screen three libraries containing more than 220,000 drug-like molecules for the purpose of finding potential drugs that target the NF-kappaB/IkappaBalpha p50/p65 (RelA) complex. We also used QSAR models to rule out molecules that were predicted to be toxic. Among screening libraries, 382 molecules were selected as potentially nontoxic and were analyzed further by short and long molecular dynamics (MD) simulations and free energy calculations. We have discovered five hit ligands with highly predicted anti-inflammation activity and nearly no predicted toxicities which had strongly favorable protein-ligand interactions and conformational stability at the binding pocket compared to a known NF-kappaB inhibitor (procyanidin B2). We propose these hit molecules as potential NF-kappaB inhibitors which can be further investigated in pre-clinical studies against SARS-CoV-2 and may be used as a scaffold for chemical optimization and drug development efforts. |*COVID-19[MESH] |*Quantitative Structure-Activity Relationship[MESH] |Drug Discovery[MESH] |Humans[MESH] |Inflammation/drug therapy[MESH] |NF-kappa B/metabolism[MESH]Transcription factor NF-kappaB as target for SARS-CoV-2 drug discovery(epmc).pdf DeepDyve Pubget Overpricing