Source: URAL Federal University
The researchers discovered that salen is able to effectively bind several proteins of the SARS-CoV-2 coronavirus.
The scientists used the molecular docking method and discovered that Salen shows activity on the non-structural protein nsp14, which prevents the destruction of the virus.
The new finding 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 known compound, salen. We tried to evaluate the potential activity of this compound against a series of proteins of SARS-CoV-2, which cause the disease Covid-19.
“We found that salen can potentially interact with the proteins studied, and the best results were obtained for the non-structural protein nsp14, which protects the virus from destruction,” says Damir Safin, a research engineer at the Laboratory of Organic Synthesis of the Federal Ural. University
The term “salen” refers to a tetradentate Schiff base, derived from salicylaldehyde and ethylenediamine. Salen itself, as well as its derivatives, are important ligands in many fields of practical application.
This is an organic compound capable of coordinating some metals, stabilizing them in different oxidation states. Metal complex compounds of salen derivatives are also actively used as catalysts.
As part of Salen contains two “fluid” hydrogen atoms of hydroxyl groups. Each of these hydrogen atoms can pass to nitrogen atoms, thus forming different forms of the molecule. This process is called tautomerization, and the participants in this process are tautomers or tautomeric forms.
“We explored the potential interaction of various sold tautomers with SARS-CoV-2 proteins to identify the most preferred tautomeric form of the studied molecule 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 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: Ural Federal University
Contact: Anna Marinovich – Federal University of the Urals
Image: Image is credited to UrFU / Damir Safin
Original Research: Closed access
“Salen: crystal structure insight, Hirshfeld surface analysis, optical properties, DFT and molecular docking studies” by Damir Safin et al. Polycyclic aromatic compounds
Salen: crystal structure insight, Hirshfeld surface analysis, optical properties, DFT and molecular docking studies
We report on a known Schiff base dye. The crystal structure of salen is in the enol-enol tautomer. The molecules pack into a 3D supramolecular framework through C–H···π interactions.
The absorption spectrum of salen in CH2Cl2 presents 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 presents a band at 435 and 457 nm after irradiation at 280 and 400 nm, respectively, derived from the enol-cis-keto* and/or cis-keto-cis-keto* tautomers.
The solution of salt in CH2Cl2 showed a dual emission with the bands at 349 and 462 nm after irradiation at 290 nm with the low-energy emission band derived 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 presents a single band at 464 nm after irradiation at 380 nm, derived 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 were also applied to the Salen probe as a potential corrosion inhibitor for some important metals used in implants.
The enol-cis-keto and enol-trans-Ketographic tautomers present the best electron charge transfer from the molecule to the surface of all the metals studied, of which the most efficient electron charge transfer was established by Ni, Au and Co. Molecular docking was applied to study the interaction of salen tautomers. with a series of SARS-CoV-2 proteins, of which the best binding affinity was found towards nsp14 (N7-MTase).