Article ; Online: Dinitrosyl iron complexes (DNICs) as inhibitors of the SARS-CoV-2 main protease.
Chemical communications (Cambridge, England)
2021 Volume 57, Issue 67, Page(s) 8352–8355
Abstract: 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 ... ...
Abstract | 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, [(μ-S-TGTA)Fe(NO) |
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MeSH term(s) | Dose-Response Relationship, Drug ; Enzyme Inhibitors/chemistry ; Enzyme Inhibitors/pharmacology ; Humans ; Iron/chemistry ; Iron/pharmacology ; Models, Molecular ; Molecular Structure ; Nitrogen Oxides/chemistry ; Nitrogen Oxides/pharmacology ; Peptide Hydrolases/metabolism ; SARS-CoV-2/drug effects ; SARS-CoV-2/enzymology |
Chemical Substances | Enzyme Inhibitors ; Nitrogen Oxides ; dinitrosyl iron complex (68586-27-6) ; Iron (E1UOL152H7) ; Peptide Hydrolases (EC 3.4.-) |
Language | English |
Publishing date | 2021-08-02 |
Publishing country | England |
Document type | Journal Article |
ZDB-ID | 1472881-3 |
ISSN | 1364-548X ; 1359-7345 ; 0009-241X |
ISSN (online) | 1364-548X |
ISSN | 1359-7345 ; 0009-241X |
DOI | 10.1039/d1cc03103a |
Database | MEDical Literature Analysis and Retrieval System OnLINE |
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