A potential basis for a cure for the coronavirus has been found

Summary: The Salen compound effectively binds to many SARS_CoV_2, the virus that causes COVID-19, proteins. The findings pave the way for the development of new therapeutic agents to fight the coronavirus.

Source: Federal University of URAL

Scientists have found that salen is able to effectively bind a number of SARS-CoV-2 coronavirus proteins.

Scientists applied a molecular docking method and found that salen exhibited activity against the non-structural protein nsp14, which prevents the destruction of the virus.

The new discovery could be useful for the development of new drugs and effective treatments for coronavirus infection.

The results of the study are published in Polycyclic aromatic compounds.

“Our study focused on a well-known relationship, salena. We tried to assess the potential activity of this compound against a number of SARS-CoV-2 proteins that cause Covid-19 disease.

“We found that salen has the potential to interact with the proteins under study, and the best results were obtained with the non-structural protein nsp14, which protects the virus from destruction,” says Damir Safin, research engineer at the Ural Federal Organic Synthesis Laboratory. University.

The term “salen” refers to a tetracidental Schiff base derived from salicylaldehyde and ethylenediamine. Salen itself and its derivatives are important ligands in many fields of practical application.

It is an organic compound that is able to coordinate some metals, stabilizing them at different degrees of oxidation. Metal complex compounds of salen derivatives are also actively used as catalysts.

The salen consists of two “liquid” hydrogen atoms of hydroxyl groups. Each of these hydrogen atoms can go into nitrogen atoms, thus creating different molecular shapes. This process is called tautomerization, and the participants in the process are tautomers or tautomeric forms.

According to the researchers, salen – the substance in the photo – is relatively simple and cheap to synthesize. Source: UrFU / Damir Safin

“We investigated the potential interaction of various salen tautomers with SARS-CoV-2 proteins to identify the most preferred tautomeric form of the studied molecule in terms of effectiveness in interacting with proteins.

“Of course, our research is only the first step towards understanding how salen can be used in the fight against Covid-19, and much remains to be explored. The results obtained by us, however, give some optimism – adds Damir Safin.

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

Information on news related to the COVID-19 study

Author: Anna Marinowicz
Source: Ural Federal University
Contact: Anna Marinovich – Ural Federal University
Image: The image is attributed to UrFU / Damir Safin

Original research: Closed access.
“Salen: Insight into Crystal Structure, Hirshfeld Surface Analysis, Optical Properties, DFT and Molecular Docking Studies” by Damir Safin et al. Polycyclic aromatic compounds

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Abstract

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

We report a well-known Schiff-based dye. The crystal structure of salen is located in the enol-enol tautomer. Molecules are packed into a three-dimensional supramolecular backbone through C – H ··· π interactions.

Absorption spectrum of salen in CH2Cl2 shows three bands in the UV region, while the spectrum in MeOH contains an additional band at 403 nm and an arm at 280 nm, corresponding to yew-tautomer keto. The emission spectrum of salen in MeOH shows a band at 435 and 457 nm after irradiation at 280 and 400 nm, respectively, arising from enol –yew-keto * and / or yew-keto–yew-keto * tautomers.

Salen dissolution in CH2Cl2 showed dual emission with bands at 349 and 462 nm after irradiation at 290 nm with a low energy emission band derived from enol –yew-keto * and / or yew-keto–yewthe -keto * tautomers, while the high energy band corresponds to the enol-enol * tautomer. The emission spectrum of salen in CH2Cl2 shows a single band at 464 nm after irradiation at 380 nm, arising from different enol conformers –yew-keto * and / or yew-keto–yew-keto * tautomers. DFT calculations showed that the enol-enol tautomer was most preferred, followed by the enol-enol tautomer.yew-tautomer keto.

Global chemical reactivity descriptors were estimated from HOMO and LUMO. DFT calculations were also used to probe salen as a potential corrosion inhibitor of some important metals used in implants.

Enol–yew-keto and enol–trance-keto tautomers show the best electron charge transfer from the molecule to the surface among all the metals tested, of which the most effective electron charge transfer was found for Ni, Au and Co. To study the interaction of salen tautomers, molecular docking with a series of SARS-CoV-2 proteins was used, the best binding affinity of which was found with nsp14 (N7-MTase).

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