Abstract Here, we report a density functional theory (DFT) study on the endohedral metalloborospherenes Li@X4B32 (X = C and Si) as high-performance materials for drug delivery applications. Inspired by a new class of borospherenes which were designed by doping four C atoms in the B364– nanocage (C4B32), we suggest the pristine and Li-doped C4B32 and Si4B32 nanoclusters as suitable materials for drug delivery applications. The main objective of the present work is to investigate the interaction of pristine X4B32 and Li@X4B32 nanoclusters with an anticancer drug (6-thioguanine) by DFT. Our ultraviolet–visible calculations reveal that the electronic spectra of the drug/nanocluster complexes show a red shift toward higher wavelengths (lower energies). To gain insight into the binding features of the studied nanoclusters with 6-thioguanine drug, the atoms in molecules analysis was performed. Our results determine the electrostatic nature of the 6-thioguanine/Li@C4B32 bonding. Consequently, our results represented that the Li@C4B32 could be a potential carrier for delivery of 6-thioguanine. Graphical Abstract

中文翻译：

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内嵌金属硼球烯作为有前景的药物递送系统

摘要 在这里，我们报告了关于内嵌金属硼球 Li@X4B32（X = C 和 Si）作为用于药物递送应用的高性能材料的密度泛函理论（DFT）研究。受通过在 B364-纳米笼 (C4B32) 中掺杂四个 C 原子而设计的一类新型硼烯的启发，我们建议将原始和锂掺杂的 C4B32 和 Si4B32 纳米团簇作为药物递送应用的合适材料。目前工作的主要目的是通过 DFT 研究原始 X4B32 和 Li@X4B32 纳米团簇与抗癌药物（6-硫鸟嘌呤）的相互作用。我们的紫外-可见光计算表明，药物/纳米团簇复合物的电子光谱显示向更高波长（更低能量）的红移。为了深入了解所研究的纳米团簇与 6-硫鸟嘌呤药物的结合特征，进行了分子分析中的原子。我们的结果确定了 6-硫鸟嘌呤/Li@C4B32 键合的静电性质。因此，我们的结果表明 Li@C4B32 可能是 6-硫鸟嘌呤的潜在载体。图形概要