Hetero Diels–Alder cycloadduct of Anti-Tumor (E)-3-X-indoline-2-thiones with C20 fullerene as drug delivery in solution vs. gas phase: A DFT survey

Azamat, Jafar; Heravi, Mohammad Reza Poor; Habibzadeh, Sepideh; Ebadi, Abdol Ghaffar; Shoaei, Seyed Mohammad; Vessally, Esmail

doi:10.1016/j.inoche.2022.109353

Cited by 4 publications

(1 citation statement)

References 39 publications

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“…Above the various allotropes of carbon, fullerenes [ 16 ] have been proposed as promising candidates for drug carriers, mainly because of their unique spherical molecular shape. There are numerous experimental [ 17 , 18 , 19 , 20 , 21 , 22 , 23 ] as well as theoretical reports [ 24 , 25 , 26 , 27 , 28 , 29 , 30 , 31 , 32 , 33 ], mainly grounded on DFT, associated with the analysis of drug delivery systems made of fullerene derivatives. Nevertheless, the relative computational approximations and predictions regarding the feasibility of using carbon nanomaterials as vehicles for anti-SARS-CoV-2 drugs are much fewer due to the freshness of the corresponding pandemic.…”

Section: Introductionmentioning

confidence: 99%

Fullerene Derivatives for Drug Delivery against COVID-19: A Molecular Dynamics Investigation of Dendro[60]fullerene as Nanocarrier of Molnupiravir

Giannopoulos

2022

Nanomaterials

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In this paper, a theoretical 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 molecules. Two properly formed nitrogen single bonds (N−N) are used as linkers between the dendro[60]fullerene and the two molnupiravir molecules to create the final form of the C60 derivate/molnupiravir conjugate. The energetics of the developed molecular system and its interaction with water and n-octanol are extensively studied via classical molecular 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 molecules 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.

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