首页|Theoretical assessment of the solvent effect on the functionalization of Au32 and C60 nanocages with fluorouracil drug
Theoretical assessment of the solvent effect on the functionalization of Au32 and C60 nanocages with fluorouracil drug
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NSTL
Elsevier
? 2022 Elsevier B.V.We studied the interaction of 5-Fluorouracil (5-FU) with Au32 and C60 fullerene nanocage by Density Functional Theory (DFT). From its different active sites, 5-FU was approached to the gold surface. All geometrical and energetic parameters of the complexes were calculated with the B3LYP–D3 considering the implicit solvent effect. From the results, the interaction energy is determined ?18.91 and ? 6.23 (kcal/mol) for the Au32 and C60 respectively, which reveals that 5-FU tends to absorb stronger to the gold-fullerene rather than C60. The DFT-based results for interaction energy determination are validated against high-level quantum chemistry method. Our findings reveal also that the dispersion forces play important role in the interaction properties prediction. Electronics structures and molecular descriptors of energetically stable complexes are further evaluated. Finally, DFTB-MD simulation for considered complexes in aqueous solution and ambient conditions showed that 5-FU was attracted to the implicit water molecules and bound weakly to the gold nanocage surface while it holds its attached position in the 5-FU/C60 complex. The present finding demonstrates that both Au32 and C60 nanocages could not be functionalized with the 5-FU drug in a water environment at ambient conditions.
NSTL
Elsevier
