Dinitrosyl Iron Complexes (DNICs) as Inhibitors of the SARS-CoV-2 Main Protease

2021 ◽  
Author(s):  
D. Chase Pectol ◽  
Christopher Ryan DeLaney ◽  
Jiyun Zhu ◽  
Drake M. Mellott ◽  
Ardala Katzfuss ◽  
...  
Keyword(s):  
In Silico ◽  
Iron Complexes ◽  
Dinitrosyl Iron Complexes ◽  
Protease Inhibition ◽  
Main Protease ◽  
Dinitrosyl Iron ◽  
Protease Assay

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...

Formation of glutathionyl dinitrosyl iron complexes protects against iron genotoxicity

2015 ◽  
Vol 44 (28) ◽  
pp. 12640-12652 ◽  
Author(s):  
Hanna Lewandowska ◽  
Jarosław Sadło ◽  
Sylwia Męczyńska ◽  
Tomasz M. Stępkowski ◽  
Grzegorz Wójciuk ◽  
...  
Keyword(s):  
Iron Complexes ◽  
Dinitrosyl Iron Complexes ◽  
Genotoxic Effect ◽  
Iron Ions ◽  
Nitrosyl Complexes ◽  
Dinitrosyl Iron

Formation of glutathionyl nitrosyl complexes abolishes the in vitro genotoxic effect of iron ions alone and iron ions in the presence of a naturally abundant antioxidant, GSH.

ДИНИТРОЗИЛЬНЫЕ КОМПЛЕКСЫ ЖЕЛЕЗА C ТИОЛСОДЕРЖАЩИМИ ЛИГАНДАМИ ПРЕДСТАВЛЕНЫ В ЖИВЫХ ОРГАНИЗМАХ В ОСНОВНОМ ИХ БИЯДЕРНОЙ ФОРМОЙ

2020 ◽  
Vol 65 (6) ◽  
pp. 1142-1153
Author(s):  
В.Д. Микоян ◽  
◽  
Е.Н. Бургова ◽  
Р.Р. Бородулин ◽  
А.Ф. Ванин ◽  
...  
Keyword(s):  
Electron Paramagnetic Resonance ◽  
Sodium Nitrite ◽  
Iron Complexes ◽  
Paramagnetic Resonance ◽  
First Case ◽  
Dinitrosyl Iron ◽  
Electron Paramagnetic ◽  
Dinitrosyl Complexes

The number of mononitrosyl iron complexes with diethyldithiocarbamate, formed in the liver of mice in vivo and in vitro after intraperitoneal injection of binuclear dinitrosyl iron complexes with N-acetyl-L-cysteine or glutathione, S-nitrosoglutathione, sodium nitrite or the vasodilating drug Isoket® was assessed by electron paramagnetic resonance (EPR). The number of the said complexes, in contrast to the complexes, formed after nitrite or Isoket administration, the level of which sharply increased after treatment of liver preparations with a strong reducing agent - dithionite, did not change in the presence of dithionite. It was concluded that, in the first case, EPR-detectable mononitrosyl iron complexes with diethyldithiocarbamate in the absence and presence of dithionite appeared as a result of the reaction of NO formed from nitrite with Fe2+-dieth- yldithiocarbamate and Fe3+-diethyldithiocarbamate complexes, respectively. In the second case, mononitrosyl iron complexes with diethyldithiocarbamate appeared as a result of the transition of iron-mononitosyl fragments from ready-made iron-dinitrosyl groups of binuclear dinitrosyl complexes, which is three to four times higher than the content of the mononuclear form of these complexes in the tissue...

Effect of Dinitrosyl Iron Complexes (NO Donors) on the Metabolic Processes of Human Fibroblasts

2018 ◽  
Vol 483 (4) ◽  
pp. 452-456
Author(s):  
A. Gizatullin ◽  
◽  
N. Akent'eva ◽  
N. Sanina ◽  
N. Shmatko ◽  
...  
Keyword(s):  
Human Fibroblasts ◽  
Iron Complexes ◽  
Dinitrosyl Iron Complexes ◽  
Metabolic Processes ◽  
No Donors ◽  
Dinitrosyl Iron

Virtual Screening, Molecular docking and in-silico ADME-Tox analysis for identification of potential main protease (Mpro) enzyme inhibitors

2020 ◽  
Vol 18 ◽  
Author(s):  
Debadash Panigrahi ◽  
Ganesh Prasad Mishra
Keyword(s):  
Molecular Docking ◽  
Virtual Screening ◽  
In Silico ◽  
Data Bank ◽  
Future Research ◽  
Reference Compound ◽  
Unexpected Death ◽  
Main Protease ◽  
In Silico Admet

Objective:: Recent pandemic caused by SARS-CoV-2 described in Wuhan China in December-2019 spread widely almost all the countries of the world. Corona virus (COVID-19) is causing the unexpected death of many peoples and severe economic loss in several countries. Virtual screening based on molecular docking, drug-likeness prediction, and in silico ADMET study has become an effective tool for the identification of small molecules as novel antiviral drugs to treat diseases. Methods:: In the current study, virtual screening was performed through molecular docking for identifying potent inhibitors against Mpro enzyme from the ZINC library for the possible treatment of COVID-19 pandemic. Interestingly, some compounds are identified as possible anti-covid-19 agents for future research. 350 compounds were screened based on their similarity score with reference compound X77 from ZINC data bank and were subjected to docking with crystal structure available of Mpro enzyme. These compounds were then filtered by their in silico ADME-Tox and drug-likeness prediction values. Result:: Out of these 350 screened compounds, 10 compounds were selected based on their docking score and best docked pose in comparison to the reference compound X77. In silico ADME-Tox and drug likeliness predictions of the top compounds were performed and found to be excellent results. All the 10 screened compounds showed significant binding pose with the target enzyme main protease (Mpro) enzyme and satisfactory pharmacokinetic and toxicological properties. Conclusion:: Based on results we can suggest that the identified compounds may be considered for therapeutic development against the COVID-19 virus and can be further evaluated for in vitro activity, preclinical, clinical studies and formulated in a suitable dosage form to maximize their bioavailability.

The Influence of the Nature of the Ligand on the Antitumor Activity and Cytotoxic Effect of Binuclear Dinitrosyl Iron Complexes

BIOPHYSICS ◽  
2020 ◽  
Vol 65 (5) ◽  
pp. 863-868
Author(s):  
A. F. Vanin ◽  
L. A. Ostrovskaya ◽  
D. B. Korman ◽  
E. I. Nekrasova ◽  
O. O. Riabaya ◽  
...  
Keyword(s):  
Antitumor Activity ◽  
Cytotoxic Effect ◽  
Iron Complexes ◽  
Dinitrosyl Iron Complexes ◽  
Dinitrosyl Iron

Re-examination of the formation of dinitrosyl–iron complexes during reaction of S-nitrosothiols with Fe(II)

2001 ◽  
Vol 318 (1-2) ◽  
pp. 1-7 ◽  
Author(s):  
Simona Costanzo ◽  
Stephane Ménage ◽  
Roberto Purrello ◽  
Raffaele P Bonomo* ◽  
Marc Fontecave*
Keyword(s):  
Iron Complexes ◽  
Dinitrosyl Iron Complexes ◽  
Dinitrosyl Iron
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