COVID-19 News: Russian Scientist identify Salen, A Common Schiff Base Dye As A Potential Antiviral Against All Kinds Of SARS-CoV-2 Variants!
: Russian researchers from the Kurgan State University, also known as the Ural Federal University have in a new study identified Salen, a common organic Schiff base dye that is used in dying wool and other natural fibers alongside its use in the detection of aldehydes, can be used as a potential antiviral against all kinds of SARS-CoV-2 variants.
The study team reported on details of the crystal structure of Salen is in the enol–enol tautomer and discovered that the organic compound could bind to various SARS-CoV-2 proteins.
The study team also utilized molecular docking studies that revealed Salen could bind to the non-structural protein nsp14, which prevents the virus from being destroyed.
This new discovery may aid in the development of novel drugs and coronavirus infection treatments.
Damir Safin, Research Engineer at the Organic Synthesis Laboratory of Ural Federal University told COVID-19 News
reporters at Thailand Medical News,
“Our research focused on a well-known compound, Salen that is easily available and is cheap. Our study team assessed the potential activity of this compound against a series of proteins of the SARS-CoV-2, which cause the COVID-19 disease. We found out that Salen can potentially interact with the studied proteins, and the best results were obtained for the non-structural protein nsp14, which protects the virus from destruction.”
The chemistry term “Salen” refers to a tetradentate Schiff base derived from salicylaldehyde and ethylenediamine.
Salen and its derivatives are key ligands that are used in a wide range of practical applications. This is an organic substance that has the ability to coordinate certain metals and keep them stable in various oxidation states. Metal complex compounds of Salen derivatives are also used as catalysts.
Typically, two “fluid” hydrogen atoms of hydroxyl groups are found in Salen molecule. Each of these hydrogen atoms has the ability to move to a nitrogen atom, therefore changing the shape of the molecule. This process is known as tautomerization, and the participants are tautomers or tautomeric forms.
Damir Safin further added, “Our study team explored the potential interaction of various tautomers Salen with SARS-CoV-2 proteins to identify the most preferred tautomeric form of the studied molecule in terms of the effectiveness in interaction with proteins. Of course, our research is only the first step towards understanding how Salen can be used in the fight against COVID-19, much remains to be explored. However, the results we obtained inspire a certain optimism.”
The study’s findings were published in the peer reviewed journal: Polycyclic Aromatic Compounds.
The study team found that molecules are packed into a 3D supramolecular framework through C–H···π interactions. The absorption spectr
um of Salen in CH2Cl2 exhibits 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, arising from the enol–cis-keto* and/or cis-keto–cis-keto* tautomers.
Interestingly, the solution of Salen in CH2Cl2 showed dual emission with the bands at 349 and 462 nm upon irradiation at 290 nm with the low-energy emission band arising 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 CH2Cl2 exhibits a single band at 464 nm upon irradiation at 380 nm, arising from the different conformers of the enol–cis-keto* and/or cis-keto–cis-keto* tautomers.
The DFT calculations revealed that the enol–enol tautomer is the most favorable, followed by the enol–cis-keto tautomer.
The global chemical reactivity descriptors were estimated from the HOMO and LUMO. The DFT calculations were also applied to probe Salen as a potential corrosion inhibitor for some important metals used in implants.
Interestingly, the enol–cis-keto and enol–trans-keto tautomers exhibit the best electron charge transfer from the molecule to the surface of all the studied metals, of which the most efficient electron charge transfer was established for Ni, Au, and Co.
Subsequently, molecular docking was applied to study interaction of tautomers of Salen with a series of the SARS-CoV-2 proteins, of which the best binding affinity was found toward nsp14 (N7-MTase).
The study team is next planning to improvise and create a drug based on Salen and then conduct toxicity tests in animal models and also its efficacy as an antiviral against SARS-CoV-2 in mice models before proceeding to human clinical trials.
All these steps might be even accelerated as with the ongoing Russian and Ukrainian war, as the Russians might find ways to expedite certain research processes!
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