The potential application of all-boron fullerene B₄₀ as a drug carrier for anti-cancer nitrosourea (NU) has been explored by the means of density functional theory (DFT). Our results reveal that the NU drug tends to combine with the corner boron atom of B₄₀ cage via its oxygen and nitrogen atoms with a moderate adsorption energy of −25.18 kcal/mol. Herein, the newly formed B-O and B-N bonds are proved to be strong polar covalent bonds by atoms in molecules (AIM) theory, localized molecular orbital (LMO), and electron localization function (ELF) analyses. A short recovery time of 52 s is predicted for the NU desorption process at 310.15 K, indicating that the desorption of NU from B₄₀ is easy under body temperature. Moreover, it is found that B₄₀ can simultaneously adsorb up to five NU drugs, exhibiting a high loading capacity. Finally, the substituent effect of C, N, Al, and Ga atoms on the drug delivery performance of this B₄₀ nanocage has been considered. Our results not only suggest that B₄₀ has a great potential to be used in drug delivery, but also signify that the substituent effect of foreign atoms can be employed to modulate the drug adsorption performance of B₄₀.

通过密度泛函理论 (DFT) 探索了全硼富勒烯 B ₄₀作为抗癌亚硝基脲 (NU) 药物载体的潜在应用。我们的结果表明，NU 药物倾向于通过其氧和氮原子与B ₄₀笼的角硼原子结合，吸附能为 -25.18 kcal/mol。在此，新形成的 BO 和 BN 键被分子中的原子 (AIM) 理论、定域分子轨道 (LMO) 和电子定域函数 (ELF) 分析证明是强极性共价键。预测 310.15 K 下 NU 解吸过程的短恢复时间为 52 s，表明在体温下，NU 从 B ₄₀解吸很容易。此外，发现 B ₄₀最多可同时吸附五种 NU 药物，具有很高的负载能力。最后，考虑了 C、N、Al 和 Ga 原子的取代作用对该 B ₄₀纳米笼的药物递送性能的影响。我们的结果不仅表明B ₄₀在药物递送方面具有巨大的潜力，而且表明可以利用外来原子的取代作用来调节B ₄₀的药物吸附性能。