An in silico approach unveils the potential of antiviral compounds in preclinical and clinical trials as SARS-CoV-2 omicron inhibitors was written by Bahadur Gurung, Arun;Ajmal Ali, Mohammad;Elshikh, Mohamed S.;Aref, Ibrahim;Amina, Musarat;Lee, Joongku. And the article was included in Saudi Journal of Biological Sciences in 2022.Reference of 2492423-29-5 The following contents are mentioned in the article:
The increased transmissibility and highly infectious nature of the new variant of concern (VOC) that is severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2) Omicron and lack of effective therapy need the rapid discovery of therapeutic antivirals against it. The present investigation aimed to identify antiviral compounds that would be effective against SARS-CoV-2 Omicron. In this study, mol. docking experiments were carried out using the recently reported exptl. structure of omicron spike protein in complex with human angiotensin-converting enzyme 2 (ACE2) and various antivirals in preclin. and clin. trial studies. Out of 36 tested compounds, Abemaciclib, Dasatinib and Spiperone are the three top-ranked mols. which scored binding energies of -10.08 kcal/mol, -10.06 kcal/mol and -9.54 kcal/mol resp. Phe338, Asp339, and Asp364 are crucial omicron receptor residues involved in hydrogen bond interactions, while other residues were mostly involved in hydrophobic interactions with the lead mols. The identified lead compounds also scored well in terms of drug-likeness. Mol. dynamics (MD) simulation, essential dynamics (ED) and entropic anal. indicate the ability of these mols. to modulate the activity of omicron spike protein. Therefore, Abemaciclib, Dasatinib and Spiperone are likely to be viable drug-candidate mols. that can block the interaction between the omicron spike protein and the host cellular receptor ACE2. Though our findings are compelling, more research into these mols. is needed before they can be employed as drugs to treat SARS-CoV-2 omicron infections. This study involved multiple reactions and reactants, such as ((2R,3S,4R,5R)-3,4-Dihydroxy-5-((Z)-4-(hydroxyimino)-2-oxo-3,4-dihydropyrimidin-1(2H)-yl)tetrahydrofuran-2-yl)methyl isobutyrate (cas: 2492423-29-5Reference of 2492423-29-5).
((2R,3S,4R,5R)-3,4-Dihydroxy-5-((Z)-4-(hydroxyimino)-2-oxo-3,4-dihydropyrimidin-1(2H)-yl)tetrahydrofuran-2-yl)methyl isobutyrate (cas: 2492423-29-5) belongs to tetrahydrofuran derivatives. Tetrahydrofurans and furans are important oxygen-containing heterocycles that often exhibit interesting properties for biological applications or applications in the cosmetic industry. Tetrahydrofuran can also be produced, or synthesised, via catalytic hydrogenation of furan. This process involves converting certain sugars into THF by digesting to furfural. An alternative to this method is the catalytic hydrogenation of furan with a nickel catalyst.Reference of 2492423-29-5
Referemce:
Tetrahydrofuran – Wikipedia,
Tetrahydrofuran | (CH2)3CH2O – PubChem