On the possibility of using the Ti@Si16 superatom as a novel drug delivery carrier for different drugs: A DFT study

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.