Department of Physics, Pabna University of Science and Technology, Pabna, Bangladesh.
Department of Physics, Bangabandhu Sheikh Mujibur Rahman Science and Technology University, Gopalganj, Bangladesh.
J Biomol Struct Dyn. 2023 May;41(8):3413-3429. doi: 10.1080/07391102.2022.2049369. Epub 2022 Mar 11.
Nowadays, a nanostructure-based drug delivery system is one of the most noticeable topics to be studied, and in this regard, boron nitride nanoclusters are promising drug carriers for targeted drug delivery systems. In this article, the interaction mechanism of Anagrelide (AG) drug with B12N12 and Al- and Ga-doped B12N12 nanocages have been investigated using DFT with B3LYP/6-31 G (d, p) method in both gas and water media. All our studied complexes are thermodynamically stable, and doped nanocage complexes have higher negative adsorption energy (E and negative solvation energy than AG/B12N12 complexes which correspond to the stability of these systems in both media. The negative highest E value is 64.98 kcal/mol (63.17 kcal/mol) and 65.69 kcal/mol (65.11 kcal/mol) in gas (water) media for complex F (AG/AlB11N12) and complex I (AG/GaB11N12) respectively, which refers to the highest stability of these systems. The enhanced values of dipole moment (from 12.40 (12.65) Debye to 17.21 (17.69) Debye in complex F (complex I)) also confirm their stability. The QTAIM and RDG analysis endorse the strong adsorption nature of the AG drug onto the AlB11N12, and GaB11N12 nanocages, which is consistent with the adsorption energy as chemisorption occurs for these complexes. According to the electronic properties, doped nanocages show high sensitivity that infers their promising nature for drug delivery purposes. Thus, complex F and complex I are promising drug delivery systems, and doped nanocages (AlB11N12 and GaB11N12) are better carriers than pristine nanocages for the AG drug delivery system.Communicated by Ramaswamy H. Sarma.
如今，基于纳米结构的药物输送系统是最受关注的研究课题之一，而在这方面，氮化硼纳米团簇是有前途的靶向药物输送系统的药物载体。在本文中，使用 DFT 与 B3LYP/6-31G(d, p)方法在气相和水相介质中研究了 Anagrelide (AG)药物与 B12N12和 Al-和 Ga 掺杂的 B12N12纳米笼的相互作用机制。我们所有研究的配合物在热力学上都是稳定的，掺杂的纳米笼配合物具有更高的负吸附能(E 和负溶剂化能)，比 AG/B12N12配合物更稳定，这对应于这些系统在两种介质中的稳定性。在气相(水相)介质中，配合物 F(AG/AlB11N12)和配合物 I(AG/GaB11N12)的最高 E 值分别为-64.98 kcal/mol(-63.17 kcal/mol)和-65.69 kcal/mol(-65.11 kcal/mol)，这表明这些系统的稳定性最高。偶极矩的增强值(从配合物 F(配合物 I)中的 12.40(12.65)德拜到 17.21(17.69)德拜)也证实了它们的稳定性。QTAIM 和 RDG 分析支持 AG 药物与 AlB11N12和 GaB11N12纳米笼强烈的吸附性质，这与吸附能一致，因为这些配合物发生了化学吸附。根据电子性质，掺杂的纳米笼显示出高灵敏度，这推断出它们在药物输送方面有很好的应用前景。因此，配合物 F 和配合物 I 是有前途的药物输送系统，掺杂的纳米笼(AlB11N12和 GaB11N12)比原始纳米笼更适合作为 AG 药物输送系统的载体。
