Endohedral M@B40 (M = Na and Ca) metalloborospherenes as innovative potential carriers for chemotherapy melphalan drug: A theoretical study,Applied Organometallic Chemistry

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Endohedral M@B40 (M = Na and Ca) metalloborospherenes as innovative potential carriers for chemotherapy melphalan drug: A theoretical study
Applied Organometallic Chemistry ( IF 3.7 ) Pub Date : 2021-08-20 , DOI: 10.1002/aoc.6411
Ehsan Shakerzadeh ₁

Affiliation

In this work, density functional theory (DFT) calculations are performed to investigate the interaction between the melphalan (MP) as a chemotherapy medication and the bare as well as Na Ca endohedral encapsulated all-boron B₄₀ fullerenes (M@B₄₀; M = Na and Ca). The results indicate that this drug interacts with the encapsulated fullerenes stronger than the bare fullerene in both gas and water phases. The electrostatic potential maps indicate that the interaction is charge-transfer type, occurring from drug to fullerene. The adsorption of six MP molecules onto the considered fullerenes simultaneously indicates the high capacity of these systems for carrying MP drug. The high electronic dipole moments are found for the considered complexes in water phase. Consequently, Na@B₄₀ and Ca@B₄₀ systems are introduced as promising innovative candidates for drug delivery of MP drug due to their strong adsorption energies and remarkable solubility in the polar medium. The results might progress new findings in nanomedicine domain.

中文翻译：

内嵌 M@B40（M = Na 和 Ca）金属硼球烯作为化疗药物的创新潜在载体：一项理论研究

在这项工作中，进行了密度泛函理论 (DFT) 计算以研究作为化疗药物的美法仑 (MP) 与裸露和 Na Ca 内嵌封装的全硼 B ₄₀富勒烯 (M@B ₄₀ ; M = Na 和 Ca）。结果表明，在气相和水相中，该药物与包封的富勒烯的相互作用比裸富勒烯更强。静电势图表明相互作用是电荷转移型的，发生从药物到富勒烯。六个 MP 分子同时吸附到所考虑的富勒烯上表明这些系统携带 MP 药物的能力很强。对于水相中所考虑的复合物，发现了高电子偶极矩。因此，Na@B₄₀和 Ca@B ₄₀系统由于其强大的吸附能和在极性介质中的显着溶解性而被引入作为 MP 药物药物递送的有前途的创新候选物。结果可能会在纳米医学领域取得新的发现。

更新日期：2021-08-20

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