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.SDS of cas: 33171-05-0 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 Bisdemethoxycurcumin (cas: 33171-05-0SDS of cas: 33171-05-0).
Bisdemethoxycurcumin (cas: 33171-05-0) belongs to ethers. Volatile esters with characteristic odours are used in synthetic flavours, perfumes, and cosmetics. Certain volatile esters are used as solvents for lacquers, paints, and varnishes. Esters contain a carbonyl center, which gives rise to 120° C–C–O and O–C–O angles. Unlike amides, esters are structurally flexible functional groups because rotation about the C–O–C bonds has a low barrier. Their flexibility and low polarity is manifested in their physical properties; they tend to be less rigid (lower melting point) and more volatile (lower boiling point) than the corresponding amides. SDS of cas: 33171-05-0
Referemce:
Ether – Wikipedia,
Ether | (C2H5)2O – PubChem