Theoretical studies of phosphorene as a drug delivery nanocarrier for fluorouracil

The interactions between phosphorene nanosheets (PNSs) and 5-fluorouracil (FLU) were explored using the density functional theory (DFT) method and molecular dynamics (MD) simulations. DFT calculations were performed utilizing M06-2X functional and the 6-31G(d,p) basis set in both gas and solvent pha...

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Bibliographic Details
Published in:RSC advances 2023-06, Vol.13 (26), p.1858-1869
Main Authors: Esfandiarpour, Razieh, Badalkhani-Khamseh, Farideh, Hadipour, Nasser L
Format: Article
Language:English
Subjects:
Adsorption
Body temperature
Chemistry
Density functional theory
Drug carriers
Energy gap
Mathematical analysis
Molecular dynamics
Molecular orbitals
Phosphorene
Room temperature
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Summary:The interactions between phosphorene nanosheets (PNSs) and 5-fluorouracil (FLU) were explored using the density functional theory (DFT) method and molecular dynamics (MD) simulations. DFT calculations were performed utilizing M06-2X functional and the 6-31G(d,p) basis set in both gas and solvent phases. Results showed that the FLU molecule is adsorbed horizontally on the PNS surface with an adsorption energy ( E ads ) of −18.64 kcal mol −1 . The energy gap ( E g ) between the highest occupied and lowest unoccupied molecular orbitals (HOMO and LUMO, respectively) of PNS remains constant after the adsorption process. The adsorption behavior of PNS is not affected by carbon and nitrogen doping. The dynamical behavior of PNS-FLU was studied at T = 298, 310, and 326 K reminiscent of room temperature, body temperature, and temperature of the tumor after exposure to 808 nm laser radiation, respectively. The D value decreases significantly after the equilibration of all systems so that the equilibrated value of D is about 1.1 × 10 −6 , 4.0 × 10 −8 , and 5.0 × 10 −9 cm 2 s −1 at T = 298, 310, and 326 K, respectively. About 60 FLU molecules can be adsorbed on both sides of each PNS, indicating its high loading capacity. PMF calculations demonstrated that the release of FLU from PNS is not spontaneous, which is favorable from a sustained drug delivery point of view. The interactions between phosphorene nanosheets (PNSs) and 5-fluorouracil (FLU) were explored using the density functional theory (DFT) method and molecular dynamics (MD) simulations.
ISSN:2046-2069
2046-2069
DOI:10.1039/d3ra00007a