Fullerene Derivatives for Drug Delivery against COVID-19: A Molecular Dynamics Investigation of Dendro[60]fullerene as Nanocarrier of Molnupiravir was written by Giannopoulos, Georgios I.. And the article was included in Nanomaterials in 2022.Application of 2492423-29-5 The following contents are mentioned in the article:
In this paper, a theor. investigation is made regarding the possibility of using a water-soluble derivative of C60 as a drug delivery agent for treating Coronavirus disease 2019 (COVID-19). Molnupiravir is chosen as the transporting pharmaceutical compound since it has already proved to be very helpful in saving lives in case of hospitalization. According to the proposed formulation, a carboxyfullerene known as dendro[60]fullerene is externally connected with two molnupiravir mols. Two properly formed nitrogen single bonds (N-N) are used as linkers between the dendro[60]fullerene and the two molnupiravir mols. to create the final form of the C60 derivate/molnupiravir conjugate. The energetics of the developed mol. system and its interaction with water and n-octanol are extensively studied via classical mol. dynamics (MD) using the COMPASS II force field. To study the interactions with water and n-octanol, an appropriate periodic amorphous unit cell is created that contains a single C60 derivative/molnupiravir system surrounded by numerous solvent mols. and simulated via MD in room conditions. In addition, the corresponding solvation-free energies of the investigated drug delivery system are computed and set in contrast with the corresponding properties of the water-soluble dendro[60]fullerene, to test its solubility capabilities. 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: 2492423-29-5Application 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. Tetrahydrofuran (THF), or oxolane, is mainly used as a precursor to polymers. Being polar and having a wide liquid range, THF is a versatile solvent. THF can also be synthesized by catalytic hydrogenation of furan. This allows certain sugars to be converted to THF via acid-catalyzed digestion to furfural and decarbonylation to furan, although this method is not widely practiced. THF is thus derivable from renewable resources.Application of 2492423-29-5
Referemce:
Tetrahydrofuran – Wikipedia,
Tetrahydrofuran | (CH2)3CH2O – PubChem