Multidimensional in silico strategy for identification of natural polyphenols-based SARS-CoV-2 main protease (Mpro) inhibitors to unveil a hope against COVID-19 was written by Adem, Sevki;Eyupoglu, Volkan;Ibrahim, Ibrahim M.;Sarfraz, Iqra;Rasul, Azhar;Ali, Muhammad;Elfiky, Abdo A.. And the article was included in Computers in Biology and Medicine in 2022.COA of Formula: C20H22O8 The following contents are mentioned in the article:
SARS-CoV-2, a rapidly spreading new strain of human coronavirus, has affected almost all the countries around the world. The lack of specific drugs against SARS-CoV-2 is a significant hurdle towards the successful treatment of COVID-19. Thus, there is an urgent need to boost up research for the development of effective therapeutics against COVID-19. In the current study, we investigated the efficacy of 81 medicinal plant-based bioactive compounds against SARS-CoV-2 Mpro by using various in silico techniques. The interaction affinities of polyphenolic compounds towards SARS-CoV-2 Mpro was assessed via intramol. (by Quantum Mechanic), intermol. (by Mol. Docking), and spatial (by Mol. Dynamic) simulations. Our obtained result demonstrate that Hesperidin, rutin, diosmin, and apiin are most effective compounds agents against SARS-CoV-2 Mpro as compared to Nelfinavir (pos. control). This study will hopefully pave a way for advanced exptl. research to evaluate the in vitro and in vivo efficacy of these compounds for the treatment of COVID-19. This study involved multiple reactions and reactants, such as (2S,3R,4S,5S,6R)-2-(3-Hydroxy-5-((E)-4-hydroxystyryl)phenoxy)-6-(hydroxymethyl)tetrahydro-2H-pyran-3,4,5-triol (cas: 27208-80-6COA of Formula: C20H22O8).
(2S,3R,4S,5S,6R)-2-(3-Hydroxy-5-((E)-4-hydroxystyryl)phenoxy)-6-(hydroxymethyl)tetrahydro-2H-pyran-3,4,5-triol (cas: 27208-80-6) belongs to alcohols. Alcohols are weak acids. The most acidic simple alcohols (methanol and ethanol) are about as acidic as water, and most other alcohols are somewhat less acidic. Under carefully controlled conditions, simple alcohols can undergo intermolecular dehydration to give ethers. This reaction is effective only with methanol, ethanol, and other simple primary alcohols.COA of Formula: C20H22O8
Referemce:
Alcohol – Wikipedia,
Alcohols – Chemistry LibreTexts