Esrafili Mehdi D, Khan Adnan Ali
Department of Chemistry, Faculty of Basic Sciences, University of Maragheh P. O. Box 55136-553 Maragheh Iran
Centre for Computational Materials Science, University of Malakand Chakdara Pakistan.
RSC Adv. 2022 Feb 1;12(7):3948-3956. doi: 10.1039/d1ra09153k. eCollection 2022 Jan 28.
The development of effective drug delivery vehicles is essential for the targeted administration and/or controlled release of drugs. Using first-principles calculations, the potential of alkali metal (AM = Li, Na, and K) decorated C fullerenes for delivery of 5-fluorouracil (5FU) is explored. The adsorption energies of the 5FU on a single AM atom decorated C are -19.33, -16.58, and -14.07 kcal mol for AM = Li, Na, and K, respectively. The results, on the other hand, show that up to 12 Li and 6 Na or K atoms can be anchored on the exterior surface of the C fullerene simultaneously, each of which can interact with a 5FU molecule. Because of the moderate adsorption energies and charge-transfer values, the 5FU can be simply separated from the fullerene at ambient temperature. Furthermore, the results show that the 5FU may be easily protonated in the target cancerous tissues, which facilitates the release of the drug from the fullerene. The inclusion of solvent effects tends to decrease the 5FU adsorption energies in all 5FU-fullerene complexes. This is the first report on the high capability of AM decorated fullerenes for delivery of multiple 5FU molecules utilizing a C host molecule.
开发有效的药物递送载体对于药物的靶向给药和/或控释至关重要。利用第一性原理计算，探索了碱金属（AM = 锂、钠和钾）修饰的C富勒烯用于递送5-氟尿嘧啶（5FU）的潜力。对于AM = 锂、钠和钾，5FU在单个AM原子修饰的C上的吸附能分别为-19.33、-16.58和-14.07 kcal/mol。另一方面，结果表明，最多12个锂原子以及6个钠或钾原子可以同时锚定在C富勒烯的外表面，每个原子都可以与一个5FU分子相互作用。由于适度的吸附能和电荷转移值，5FU在环境温度下可以简单地从富勒烯中分离出来。此外，结果表明，5FU在靶癌组织中可能很容易质子化，这有利于药物从富勒烯中释放。溶剂效应的加入往往会降低所有5FU-富勒烯复合物中5FU的吸附能。这是关于利用C主体分子的碱金属修饰富勒烯递送多个5FU分子的高能力的首次报道。
