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10.1039/d1cc03103a http://scihub22266oqcxt.onion/10.1039/d1cc03103a 34337637!ä!34337637 Deprecated: Implicit conversion from float 229.6 to int loses precision in C:\Inetpub\vhosts\kidney.de\httpdocs\pget.php on line 534 Deprecated: Implicit conversion from float 229.6 to int loses precision in C:\Inetpub\vhosts\kidney.de\httpdocs\pget.php on line 534 Deprecated: Implicit conversion from float 229.6 to int loses precision in C:\Inetpub\vhosts\kidney.de\httpdocs\pget.php on line 534       Chem+Commun+(Camb) 2021 ; 57 (67): 8352-8355 Nephropedia Template TP {{tp|p=34337637|t=2021. Dinitrosyl iron complexes (DNICs) as inhibitors of the SARS-CoV-2 main protease |pdf=|usr=}}{{34337637}} gab.com Text Dinitrosyl iron complexes (DNICs) as inhibitors of the SARS-CoV-2 main protease JO: Chem Commun (Camb) http://www.kidney.de/pget.php?&tw=1&pmid=34337637 #FOAvip By repurposing DNICs designed for other medicinal purposes, the possibility of protease inhibition was investigated in silico using AutoDock 4.2.6 (AD4) and in vitro via a FRET protease assay. AD4 was validated as a predictive computational tool for coordinatively unsaturated DNIC binding using the only known crystal structure of a protein-bound DNIC, PDB- (calculation RMSD = 1.77). From the in silico data the dimeric DNICs TGTA-RRE, [(mu-S-TGTA)Fe(NO)(2)](2) (TGTA = 1-thio-beta-d-glucose tetraacetate) and TG-RRE, [(mu-S-TG)Fe(NO)(2)](2) (TG = 1-thio-beta-d-glucose) were identified as promising leads for inhibition via coordinative inhibition at Cys-145 of the SARS-CoV-2 Main Protease (SC2M(pro)). In vitro studies indicate inhibition of protease activity upon DNIC treatment, with an IC(50) of 38 +/- 2 muM for TGTA-RRE and 33 +/- 2 muM for TG-RRE. This study presents a simple computational method for predicting DNIC-protein interactions; the in vitro study is consistent with in silico leads. Twit Text FOAVip Dinitrosyl iron complexes (DNICs) as inhibitors of the SARS-CoV-2 main protease ????Chem Commun (Camb) http://www.kidney.de/pget.php?&tw=1&pmid=34337637 #FOAvip Twit Text # Free Paper on # # # # # LINK http://www.kidney.de/pget.php?&tw=1&pmid=34337637 #FOAvip English Wikipedia <ref>{{Cite pmid|34337637}}</ref> Dinitrosyl iron complexes (DNICs) as inhibitors of the SARS-CoV-2 main protease #MMPMID34337637 Pectol DC; DeLaney CR; Zhu J; Mellott DM; Katzfuss A; Taylor ZW; Meek TD; Darensbourg MY Chem Commun (Camb) 2021[Aug]; 57 (67): 8352-8355 PMID34337637show ga By repurposing DNICs designed for other medicinal purposes, the possibility of protease inhibition was investigated in silico using AutoDock 4.2.6 (AD4) and in vitro via a FRET protease assay. AD4 was validated as a predictive computational tool for coordinatively unsaturated DNIC binding using the only known crystal structure of a protein-bound DNIC, PDB- (calculation RMSD = 1.77). From the in silico data the dimeric DNICs TGTA-RRE, [(mu-S-TGTA)Fe(NO)(2)](2) (TGTA = 1-thio-beta-d-glucose tetraacetate) and TG-RRE, [(mu-S-TG)Fe(NO)(2)](2) (TG = 1-thio-beta-d-glucose) were identified as promising leads for inhibition via coordinative inhibition at Cys-145 of the SARS-CoV-2 Main Protease (SC2M(pro)). In vitro studies indicate inhibition of protease activity upon DNIC treatment, with an IC(50) of 38 +/- 2 muM for TGTA-RRE and 33 +/- 2 muM for TG-RRE. This study presents a simple computational method for predicting DNIC-protein interactions; the in vitro study is consistent with in silico leads. |Dose-Response Relationship, Drug[MESH] |Enzyme Inhibitors/chemistry/*pharmacology[MESH] |Humans[MESH] |Iron/chemistry/*pharmacology[MESH] |Models, Molecular[MESH] |Molecular Structure[MESH] |Nitrogen Oxides/chemistry/*pharmacology[MESH] |Peptide Hydrolases/*metabolism[MESH]Dinitrosyl iron complexes (DNICs) as inhibitors of the SARS-CoV-2 main(epmc).pdf DeepDyve Pubget Overpricing