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- W4309776210 abstract "The potential application of an experimentally synthesized superatom Ti@Si16 as a novel drug carrier for cisplatin (DDP), isoniazid (INH), acetylsalicylic acid (ASA), 5-fluorouracil (5-Fu), and favipiravir (FPV) has been explored by density functional theory. It is observed that the Pt atom of DDP can be effectively absorbed on Ti@Si16 via a donation-back donation electron transfer mechanism, resulting in a moderate adsorption energy of -19.95 kcal/mol for DDP@[Ti@Si16]. As for INH, it prefers to combine with Ti@Si16 via the N atom of pyridine ring by forming a strongly polar N-Si bond. Differently, the interaction between Ti@Si16 and the ASA, 5-Fu, and FPV drugs is dominated by the Van der Waals interaction. Our results reveal that DDP@[Ti@Si16] possesses a moderate recovery time under body temperature, which benefits the desorption of DDP from Ti@Si16. More importantly, the release of DDP drug from the Ti@Si16 surface can be effectively controlled by exerting small orientation external electric fields on the DDP@[Ti@Si16] complex. Therefore, this study demonstrates that Ti@Si16 can serve as a promising drug carrier for DDP, and thus will further expand its practical applications in the biomedical field." @default.
- W4309776210 created "2022-11-29" @default.
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- W4309776210 date "2023-01-01" @default.
- W4309776210 modified "2023-09-24" @default.
- W4309776210 title "On the possibility of using the Ti@Si16 superatom as a novel drug delivery carrier for different drugs: A DFT study" @default.
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- W4309776210 doi "https://doi.org/10.1016/j.jmgm.2022.108378" @default.
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