Combined Computational NMR and Molecular Docking Scrutiny of Potential Natural SARS-CoV-2 Mpro Inhibitors was written by Semenov, Valentin A.;Krivdin, Leonid B.. And the article was included in Journal of Physical Chemistry B in 2022.SDS of cas: 29106-49-8 The following contents are mentioned in the article:
In continuation of the search for potential drugs that inhibit the severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2), in this work, a combined approach based on the modeling of NMR chem. shifts and mol. docking is suggested to identify the possible suppressors of the main protease of this virus among a number of natural products of diverse nature. Primarily, with the aid of an artificial neural network, the problem of the reliable determination of the stereochem. structure of a number of studied compounds was solved. Complementary to the main goal of this study, theor. modeling of NMR spectral parameters made it feasible to perform a number of signal reassignments together with introducing some missing NMR data. Finally, mol. docking formalism was applied to the anal. of several natural products that could be chosen as prospective candidates for the role of potential inhibitors of the main protease. The results of this study are believed to assist in further research aimed at the development of specific drugs based on the natural products against COVID-19. This study involved multiple reactions and reactants, such as (2R,2’R,3R,3’R,4R)-2,2′-Bis(3,4-dihydroxyphenyl)-[4,8′-bichromane]-3,3′,5,5′,7,7′-hexaol (cas: 29106-49-8SDS of cas: 29106-49-8).
(2R,2’R,3R,3’R,4R)-2,2′-Bis(3,4-dihydroxyphenyl)-[4,8′-bichromane]-3,3′,5,5′,7,7′-hexaol (cas: 29106-49-8) belongs to alcohols. Because alcohols are easily synthesized and easily transformed into other compounds, they serve as important intermediates in organic synthesis. Tertiary alcohols cannot be oxidized at all without breaking carbon-carbon bonds, whereas primary alcohols can be oxidized to aldehydes or further oxidized to carboxylic acids.SDS of cas: 29106-49-8
Referemce:
Alcohol – Wikipedia,
Alcohols – Chemistry LibreTexts