Summary: Salen’s compound effectively binds to several SARS_CoV_2, Covid-19, virus-producing proteins. The findings pave the way for developing new treatments to fight the coronavirus.

Source: Ural Federal University

Researchers have confirmed that Salen can effectively bind to several proteins of the coronavirus SARS-CoV-2.

Scientists used a molecular docking method and found that salen shows the activity of the non-structural protein nsp14 that prevents the destruction of the virus.

The new discovery may be useful for the creation of new drugs and effective treatments for coronavirus infection.

The results of the study Polycyclic aromatic compounds.

“Our study focused on the widely known compound Salen. We attempted to evaluate the potential activity of this compound against SARS-CoV-2 sequence proteins that cause the disease of Covid-19.

“We found that Salen can interact with the studied proteins, and the best results were obtained with the non-structural protein NSP14, which protects the virus from destruction,” said Damir Safin, a research engineer at the Ural Federal Organic Synthesis Laboratory. University.

The term “salen” refers to the tetradentate Schiff base, derived from salicylaldehyde and ethylenediamine. Salen itself and its derivatives are useful binders in many fields of application.

This is an organic compound capable of coordinating some metals, stabilizing them in various oxidation states. Metal complexes of solder derivatives are also actively used as catalysts.

As part of salen, hydroxyl groups contain two “liquid” hydrogen atoms. Each of the hydrogen atoms moves to the nitrogen atoms, thus creating different molecular shapes. Such a process is called tautomerization, and the participants in this process are tautomers or tautomeric forms.

This shows salen
According to scientists, Salen – the substance in the photo – is relatively easy and cheap to synthesize. Credit: UrFU / Damir Safin

We investigated the potential interactions of different tautomers with SARS-CoV-2 proteins to identify the most preferred tautomeric form of the studied molecule with respect to its interaction with proteins.

“Of course, our research is only the first step in understanding how salen can be used in the fight against Covid-19. There is much more to explore. However, our results inspire some optimism,” added Demir Safin.

Research was conducted by scientists from the Innovation Center of Chemical and Pharmaceutical Technologies of the Ural Federal University, Kurgan State University and Tyumen State University.

So the news of the Covid-19 research

Author: Anna Marinovich
Source: Ural Federal University
Contact: Anna Marinovich – Ural Federal University
Image: Image credited to UrFU/Damir Safin.

Preliminary study: Closed access.
Salen: Understanding of crystal structure, Hirschfield surface analysis, optical properties, DFT and molecular docking studiesby Damir Safin and others. Polycyclic aromatic compounds

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Salen: Understanding of crystal structure, Hirschfield surface analysis, optical properties, DFT and molecular docking studies

We report on the known Schiff base color salen. The crystal structure of salen is in the enol-enol tomer. Molecules are packed into a 3D supramolecular framework by C–H···π interactions.

Absorption spectrum of sales by CH2Cl2 It shows three bands in the UV region, the spectrum in MeOH contains an additional band at 403 nm and a shoulder at 280 nm, which is cis– keto tautomer. The solvent in MeOH shows bands at 280 and 400 nm at 435 and 457 nm, respectively, from enol-cis-Keto* and/or cis-keto–cis-keto* tautomers.

Sales solution in CH2Cl2 At 290 nm, it showed low-energy emission from NOL with two bands at 349 and 462 nm:cis-Keto* and/or cis-keto–cis-keto* tautomers, the higher-energy band corresponds to the enol–enol* tautomer. The sales emission spectrum in CH2Cl2 It shows a single band at 464 nm upon 380 nm irradiation due to different enol series.cis-Keto* and/or cis-keto–cis-keto* tautomers. DFT calculations show that the enol–enol tomer is the most favorable, followed by the enol–cis– keto tautomer.

Global chemical reaction descriptors are estimated from HOMO and LUMO. DFT calculations have also been applied to the research box as a potential corrosion inhibitor for some important metals.

Enol:cis– Keto and EnolTrans– keto tautomers show the best electron charge transfer from the molecule to the surface of all studied metals. Of these, the most efficient electron charge transfer was established by Ni, Au, and co. with a series of SARS-CoV-2 proteins, of which the best binding was found with nsp14 (N7-MTase).

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