Medical College, Yongzhou Vocational Technical College, Yongzhou city, 425100, Hunan, China.
J Mol Model. 2022 Aug 29;28(9):280. doi: 10.1007/s00894-022-05287-5.
This study employs density functional theory (DFT) to evaluate pristine CB borospherene and borospherenes functionalized by amino acid in drug delivery efficiency. The results showed that pristine and alanine-modified CB clusters demonstrated high efficiency in drug delivery when borospherenes were designed using the quadruple carbon atom doping of CB. The main goal of this study was to evaluate the interaction between the 5-Fluorouracil drug (FU) and borospherenes (both alanine-modified variants and pristine). According to the findings, the bio-drug delivery function enabled by the amino acid led to enhanced FU adsorption onto CB, and in the ultraviolet-visible (UV-Vis) spectroscopy, a redshift was found in the drug@cluster electronic spectra. Therefore, it can be concluded that the borospherene modified by alanine offers drug delivery efficiency.
本研究采用密度泛函理论（DFT）评估了原始 CB 硼烯和氨基酸功能化的硼烯在药物输送效率方面的性能。结果表明，当使用 CB 的四重碳原子掺杂设计硼烯时，原始和丙氨酸修饰的 CB 团簇在药物输送方面表现出高效。本研究的主要目的是评估 5-氟尿嘧啶药物（FU）与硼烯（包括丙氨酸修饰变体和原始硼烯）之间的相互作用。根据研究结果，氨基酸赋予的生物药物输送功能增强了 FU 对 CB 的吸附，在紫外可见（UV-Vis）光谱中，药物@团簇电子光谱发生了红移。因此，可以得出结论，丙氨酸修饰的硼烯具有较高的药物输送效率。
