Overview: The compound Salen effectively binds to a number of SARS_CoV_2, the virus that causes COVID-19, proteins. The findings pave the way for the development of new therapies to fight the coronavirus.
Source: URAL Federal University
Researchers found that salen is able to effectively bind a number of proteins of the coronavirus SARS-CoV-2.
Scientists used the molecular coupling method and found that salen shows activity on the non-structural protein nsp14, which prevents the destruction of the virus.
The new finding could be useful for creating new drugs and effective treatments for coronavirus infection.
The results of the study have been published in the Polycyclic Aromatic Compounds.
“Our study focused on a known compound, salen. We sought to assess the potential activity of this compound against a series of proteins of the SARS-CoV-2, which cause Covid-19 disease.
“We found that salen may interact with the proteins studied, and the best results were obtained for the non-structural protein nsp14, which protects the virus from destruction,” said Damir Safin, Research Engineer at Ural’s Organic Synthesis Laboratory. Federal University.
The term “salen” refers to a tetradentate Schiff base, derived from salicylaldehyde and ethylenediamine. Salen itself and its derivatives are important ligands in many practical applications.
This is an organic compound capable of coordinating some metals and stabilizing them in various oxidation states. Metal complex compounds of salen derivatives are also actively used as catalysts.
As part of salen, it contains two “liquid” hydrogen atoms of hydroxyl groups. Each of these hydrogen atoms can go to nitrogen atoms and thus form different shapes of the molecule. Such a process is called tautomerization and the participants in this process are tautomers or tautomeric forms.
“We investigated the potential interaction of different salen tautomers with SARS-CoV-2 proteins to identify the most preferred tautomeric form of the studied molecule in terms of its effectiveness in interacting with proteins.
“Of course, our research is only the first step in understanding how salen can be used in the fight against Covid-19, much remains to be explored. However, the results achieved arouse a certain optimism,” adds Damir Safin.
A study was conducted by scientists from the Innovation Center of Chemical and Pharmaceutical Technologies of Ural Federal University, Kurgan State University and Tyumen State University.
About this COVID-19 research news
Author: Anna Marinovich
Source: Urals Federal University
Contact: Anna Marinovich – Ural Federal University
Image: The image is attributed to UrFU / Damir Safin
Original research: Closed access.
“Salen: understanding crystal structure, Hirshfeld surface analysis, optical properties, DFT and molecular docking studies” by Damir Safin et al. Polycyclic Aromatic Compounds
Salen: understanding crystal structure, Hirshfeld surface analysis, optical properties, DFT and molecular docking studies
We report on a known Schiff-based paint. The crystal structure of salen is in the enol-enol tautomer. Molecules are packaged in a 3D supramolecular framework via C–H···π interactions.
The absorption spectrum of salen in CH2kl2 shows three bands in the UV region, while the spectrum in MeOH contains an additional band at 403 nm and a shoulder at 280 nm, corresponding to the cis-keto tautomer. The emission spectrum of saleen in MeOH shows a band at 435 and 457 nm when irradiated at 280 and 400 nm, respectively, arising from the enol–cis-keto* and/or cis-keto-cis-keto* tautomers.
The solution of salen in CH2kl2 showed dual emission with the bands at 349 and 462 nm when irradiated at 290 nm with the low energy emission band emanating from the enol–cis-keto* and/or cis-keto-cis-keto* tautomers, while the high energy band corresponds to the enol-enol* tautomer. The emission spectrum of salen in CH2kl2 exhibits a single band at 464 nm when irradiated at 380 nm, arising 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 descriptors of chemical reactivity were estimated from the HOMO and LUMO. The DFT calculations were also applied to probesal as a potential corrosion inhibitor for some key metals used in implants.
the enol–cis-keto and enol–trans-keto tautomers show the best electron charge transfer from the molecule to the surface of all metals studied, with the most efficient electron charge transfer found for Ni, Au and Co. Molecular coupling was used to study the interaction of salen tautomers with a series of the SARS-CoV-2 proteins, whose best binding affinity was found for nsp14 (N7-MTase).