Summary: The Salen compound effectively binds to a number of proteins from SARS_CoV_2, the virus that causes COVID-19. The findings pave the way for the development of new therapies to fight the coronavirus.
Source: URAL Federal University
Researchers have found that salen is able to effectively bind a number of SARS-CoV-2 coronavirus proteins.
The scientists used the molecular docking method and found that salen shows activity on the non-structural protein nsp14, which prevents virus destruction.
The new discovery may be useful for the creation of new drugs and effective treatments for coronavirus infection.
The results of the study are published in the Polycyclic aromatic compounds.
“Our study focused on a well-known compound, salen. We attempted to assess the potential activity of this compound against a series of SARS-CoV-2 proteins, responsible for Covid-19 disease.
“We discovered that salen could potentially interact with the proteins studied, and the best results were obtained for the nonstructural protein nsp14, which protects the virus from destruction,” explains Damir Safin, research engineer at the Organic Synthesis Laboratory. of the Ural Federal. University.
The term “salen” refers to a tetradentate Schiff base, derived from salicylaldehyde and ethylenediamine. Salene itself as well as its derivatives are important ligands in many fields of practical application.
It is an organic compound capable of coordinating certain metals, stabilizing them in different oxidation states. Metal complex compounds of salen derivatives are also actively used as catalysts.
As part of salen, it contains two “fluid” hydrogen atoms of hydroxyl groups. Each of these hydrogen atoms can move to nitrogen atoms, thus forming different shapes of the molecule. Such a process is called tautomerization, and the participants in this process are tautomers or tautomeric forms.
“We explored the potential interaction of various salen tautomers with SARS-CoV-2 proteins to identify the most preferred tautomeric form of the molecule studied in terms of protein interaction efficiency.
“Of course, our research is only the first step in understanding how salen can be used in the fight against Covid-19, there is still much to explore. However, the results we have obtained inspire some optimism,” adds Damir Safin.
A study was carried out 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 is credited to UrFU/Damir Safin
Original research: Access closed.
“Salen: Overview of Crystal Structure, Hirshfeld Surface Analysis, Optical Properties, DFT, and Molecular Docking Studies” by Damir Safin et al. Polycyclic aromatic compounds
Salen: overview of crystal structure, Hirshfeld surface analysis, optical properties, DFT and molecular docking studies
We report a known Schiff-based dye salen. The crystal structure of salen is in the enol-enol tautomer. Molecules are brought together in a 3D supramolecular framework through C–H···π interactions.
The 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 a shoulder at 280 nm, corresponding to the cis-keto tautomer. The emission spectrum of salen in MeOH exhibits a band at 435 and 457 nm upon irradiation at 280 and 400 nm, respectively, from enol–cis-keto* and/or cis-keto–cis-keto* tautomers.
Salen’s solution in CH2CL2 showed double emission with the bands at 349 and 462 nm upon irradiation at 290 nm with the low energy emission band coming from 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 CH2CL2 exhibits a single band at 464 nm upon irradiation at 380 nm, originating from the different conformers of the enol–cis-keto* and/or cis-keto–cis-keto* tautomers. DFT calculations revealed that the enol–enol tautomer is the most favorable, followed by the enol–cis-keto tautomer.
Global chemical reactivity descriptors were estimated from HOMO and LUMO. DFT calculations have also been applied to probe salen as a potential corrosion inhibitor for some important metals used in implants.
The enol–cis-keto and enol–transThe -keto tautomers exhibit the best electronic charge transfer from the molecule to the surface of all the metals studied, of which the most efficient electronic charge transfer has been established for Ni, Au and Co. Molecular docking has been applied for study the interaction of salen tautomers with a series of SARS-CoV-2 proteins, whose best binding affinity was found towards nsp14 (N7-MTase).
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