ADMET and quantitative structure property relationship analysis of anti-Covid drugs against omicron variant with some degree-based topological indices was written by Tamilarasi, William;Balamurugan, Bommahalli Jayaraman. And the article was included in International Journal of Quantum Chemistry in 2022.Name: ((2R,3S,4R,5R)-3,4-Dihydroxy-5-((Z)-4-(hydroxyimino)-2-oxo-3,4-dihydropyrimidin-1(2H)-yl)tetrahydrofuran-2-yl)methyl isobutyrate The following contents are mentioned in the article:
Chem. graph theory is one of the important fields in math. chem. which provides a useful tool called topol. indexes which transforms chem. structure of a mol. into a numerical value. Topol. indexes are used to investigate physicochem. properties, pharmaco-kinetic properties, biol. activity in quant. structure property relationship (QSPR) and quant. structure-activity relationship. The most life-threatening disease the world facing is COVID-19 and its prominent variants like alpha, beta, delta and omicron variants. The delta and omicron variants are deemed one of the most contagious strains of the SARS-CoV-2 virus. Since there is no exact drug for these variants, but researches are been carried out with some existing and new drugs which are effective against delta and omicron variants. Favipiravir, Baricitinib, Fluvoxamine, Nirmatrelvir and Molnupiravir are some of the drugs currently used to treat COVID-19 omicron variant. In this paper QSPR model is designed to predict some selected physicochem. properties and ADMET properties of the above aforesaid drugs by using some degree-based indexes such as first K Banhatti index, second K Banhatti index, first K hyper Banhatti index, second K hyper Banhatti index, modified first K Banhatti index, modified second K Banhatti index and harmonic K Banhatti index via M-Polynomial. The relationship analyses for the physicochem. and ADMET properties with the degree-based indexes are done by using the quadratic and cubic regression method resp. The results obtained can be expanded to correlate several other properties associated with drugability of potential candidates that can further be utilized to construct a disease-based library of drugs. 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: 2492423-29-5Name: ((2R,3S,4R,5R)-3,4-Dihydroxy-5-((Z)-4-(hydroxyimino)-2-oxo-3,4-dihydropyrimidin-1(2H)-yl)tetrahydrofuran-2-yl)methyl isobutyrate).
((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. THF (Tetrahydrofuran) is water-miscible and has a low viscosity making it a highly versatile solvent used in a variety of industries. 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.Name: ((2R,3S,4R,5R)-3,4-Dihydroxy-5-((Z)-4-(hydroxyimino)-2-oxo-3,4-dihydropyrimidin-1(2H)-yl)tetrahydrofuran-2-yl)methyl isobutyrate
Referemce:
Tetrahydrofuran – Wikipedia,
Tetrahydrofuran | (CH2)3CH2O – PubChem