Properties of Fullerene Spheres in Aqueous Solution: A Computational Simulation Study

抄録

The search for new materials with unique properties is crucial for various applications, especially in biomedical fields such as drug delivery. Carbon fullerene molecules, consisting of 20 to 70 atoms [C_p (p = 20, ⋯, 70)], have significant potential and have been extensively studied for their biomedical applications. Fullerene is an allotrope of graphene with a special structure capable of encapsulating drugs. This research aims to predict the partition coefficient (LogP) of fullerene, which describes the ratio of a compound's concentration in octanol to that in water and is a critical parameter for identifying potential drug candidates. The research also aims to evaluate its suitability for future applications. Computational tools were employed to predict the LogP value of C_p (p = 20, ⋯, 70) fullerene molecules. The study focused on fullerene with 60 carbon atoms (C₆₀), which was optimized at the B3LYP/6-31G(d) level. The molecule was then incorporated into a molecular dynamics model to investigate the hydrate shell. The hydrate shell of fullerene in water was analysed using the radial distribution function. The AMBER software was utilized to study the ability of water molecules to form a solvation shell around the fullerene molecule. The results suggest that fullerene (C₆₀) requires specific modifications to enhance its usability and reduce its LogP for effective drug delivery. However, the molecular simulation provides detailed insights into the solvation shell of fullerene, showing that the fullerene-water system, under certain conditions, can exist as a stable dispersion suitable for drug delivery purposes like an oil in water system.