A possible basis found for the treatment of coronavirus

summary: The compound saline effectively binds to several SARS_CoV_2, the virus that causes COVID-19, proteins. The findings pave the way for developing new therapeutics to fight the coronavirus.

Source: URL Federal University

The researchers found that the selenovirus was able to effectively bind to several proteins of SARS-CoV-2.

The scientists used the method of molecular docking and found that selene shows activity to the non-structural protein nsp14, which inhibits the destruction of the virus.

The new discovery could be useful for the formulation of new drugs and effective treatment of coronavirus infection.

The results of the study are published in polycyclic aromatic compound,

“Our study focused on a well-known compound, cellan. We attempted to assess the potential activity of this compound against a range of proteins of SARS-CoV-2, which causes the disease COVID-19.

Damir Safin, a research engineer at the Ural Federal’s Organic Synthesis Laboratory, says, “We found that saline can potentially interact with the proteins studied, and the best results were obtained for the non-structural protein nsp14, which is a virus that can interact with the protein.” saves us from destruction.” university.

The term “saline” refers to a tetradentate Schiff base, derived from salicylaldehyde and ethylenediamine. Saline as well as its derivatives are important ligands in many areas of practical application.

It is an organic compound capable of coordinating certain metals by stabilizing them in different oxidation states. Metal complex compounds of selenite derivatives are also actively used as catalysts.

As part of selenium there are two “fluid” hydrogen atoms of hydroxyl groups. Each of these hydrogen atoms can move to nitrogen atoms, creating different shapes of the molecule. Such a process is called tautomerization, and there are tautomer or tautomeric forms participating in this process.

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According to scientists, saline – the substance in the photo – is relatively simple and cheap to synthesize. credit: UrFU / Damir Safin

“We have explored the potential interactions of different tautomers sold with the SARS-CoV-2 protein to identify the most preferred tautomeric form of the molecule studied in terms of effectiveness in interacting with the protein.

“While our research is only the first step towards understanding how Selene can be used in the fight against Covid-19, much remains to be discovered. However, the results we found inspire a certain optimism”, says Damir Safin.

A study 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.

About this COVID-19 research news

Author: Anna Marinovich
Source: Ural Federal University
contact: Anna Marinovich – Ural Federal University
image: Image credits to UrFU / Damir Safin

Basic Research: closed access.
,Salen: Insight into the crystal structure, Hirschfeld surface analysis, optical properties, DFT and molecular docking studiesBy Damir Safin et al. polycyclic aromatic compound

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Salen: Insight into the crystal structure, Hirschfeld surface analysis, optical properties, DFT and molecular docking studies

We report on a known Schiff base dye Selene. The crystal structure of selen is in the enol-enol tautomer. The molecules are packed into a 3D supramolecular structure via CH···π interactions.

CH. Absorption spectrum of selene in2chlorine2 The UV region exhibits three bands, whereas MeOH has an additional band at 403 nm and a shoulder at 280 nm in the spectrum, which CIS-keto tautomer. The emission spectrum of selen in MeOH exhibits a band at 435 and 457 nm upon irradiation at 280 and 400 nm, respectively, originating from enol-CIS-keto* and/or CIS-keto-CIS-keto* tautomers.

CH. Selene solution in2chlorine2 Irradiation at 290 nm with the low-energy emission band originating from the enol showed double emission with bands at 349 and 462 nm-CIS-keto* and/or CIS-keto-CISThe -keto* tautomer, while the higher-energy band corresponds to the enol-enol* tautomer. CH. The emission spectrum of Selene in2chlorine2 irradiation at 380 nm exhibits a single band at 464 nm, which originates from the different conformers of the enol-CIS-keto* and/or CIS-keto-CIS-keto* tautomers. The DFT calculations showed that the enol-enol tautomer is the most favorable, followed by the enol-CIS-keto tautomer.

The global chemical reactivity descriptors were estimated from HOMO and LUMO. DFT calculations were also applied to investigate saline as a potential corrosion inhibitor for some important metals used in implants.

enol-CIS-keto and enol-transThe -keto tautomers exhibit the best electron charge transfer from the molecule to the surface of all studied metals, of which the most efficient electron charge transfer was established for Ni, Au and Co. Molecular docking was applied to study the interaction of the tautomers of Salin. SARS-CoV-2 with a range of proteins, of which the best binding affinity was found towards nsp14 (N7-MTase).

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