Jami Institute of Technology, Isfahan, Fooladshahr, Iran.
Department of Mining and Geology, Qaemshahr Branch, Islamic Azad University, Qaemshahr, Iran.
J Mol Model. 2023 Apr 17;29(5):147. doi: 10.1007/s00894-023-05548-x.
Nanomaterials enjoy a great surface-to-surface area ratio, small size, extremely high stability, satisfactory bio-compatibility, improved permeability, specificity in receptor targeting, and tunable lifetime. This paper investigates alkali metal-doped borospherenes M@C4B32 (in which M denotes K, Na, and Li) as a highly efficient alternative for the delivery of drugs using density functional theory (DFT) calculations. A borospherene with a B nanocage doped with four C atoms (i.e., C4B32) recently showed promising performance. Therefore, the present work investigates C4B32 nanoclusters doped with alkali metals for the effective delivery of drugs.
This paper primarily seeks to evaluate the interaction between thioguanine (TG) as a cancer drug and pristine M@C4B32 through DFT (PBE/6-31 + G (d)) calculations. The UV-Vis spectroscopy indicated a redshift in the complex electronic spectra to higher wavelengths (i.e., lower energy levels). Hence, K@C4B32 was concluded to be effective in TG delivery.
纳米材料具有较大的比表面积、较小的尺寸、极高的稳定性、良好的生物相容性、改善的渗透性、受体靶向的特异性和可调的寿命。本文使用密度泛函理论（DFT）计算研究了碱金属掺杂硼烷球 M@C4B32（其中 M 表示 K、Na 和 Li）作为药物传递的高效替代品。最近，具有掺杂四个 C 原子的 B 纳米笼的硼烷球（即 C4B32）表现出了有前景的性能。因此，本工作研究了碱金属掺杂的 C4B32 纳米团簇在有效递药方面的应用。
本文主要通过 DFT（PBE/6-31 + G (d)）计算评估了巯基鸟嘌呤（TG）作为抗癌药物与原始 M@C4B32 之间的相互作用。紫外可见光谱显示复合物电子光谱向更高波长（即更低能级）红移。因此，得出 K@C4B32 可有效递药 TG。
