<br>设计一种高性能智能药物输送系统，用于 ZIF-8 上 DOX 和 EGCG 的协同共吸收,RSC Advances

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设计一种高性能智能药物输送系统，用于 ZIF-8 上 DOX 和 EGCG 的协同共吸收
RSC Advances ( IF 3.9 ) Pub Date : 2020-12-17 , DOI: 10.1039/d0ra08123j
Ahmad Haghi ₁ , Heidar Raissi ₁ , Hassan Hashemzadeh ₁ , Farzaneh Farzad ₁

Affiliation

由于极大的孔体积和宝贵的表面积，沸石咪唑骨架（ZIF）是增强治疗剂向组织输送的有前途的载体。此外，这些纳米多孔材料在周围健康细胞的pH和温度（37°C和pH = 7）中具有高度稳定性，并且在致癌环境中具有奇异的变形潜力（ T > 37°C和pH〜5.5），这使它们成为完美的智能药物输送工具候选者。在这项工作中，进行了一系列分子动力学 (MD) 和元动力学模拟，以从分子角度深入了解阿霉素 (DOX) 和 EpiGalloCatechin-3 没食子酸酯 (EGCG) 在 ZIF-8 上共同加载过程中涉及的机制。，形成智能药物输送系统（SDDS）。所得结果表明，DOX主要通过静电相互作用吸附在载体上（ E _coul = ∼−1200 kJ mol ^-1 ， E _tot = -1700 kJ mol ^-1 ），而EGCG主要通过van der吸附在ZIF-8上瓦尔斯相互作用（ E _LJ = ∼−600 kJ mol ⁻¹ ， E _tot = ∼−1200 kJ mol ⁻¹ ）。值得一提的是，药物-药物 LJ 相互作用（ E _LJ = ∼500 kJ mol ⁻¹ ）在共载过程中也很重要。将 DOX 和 EGCG 作为添加剂插入到初始 ZIF-8/EGCG 和 ZIF-8/DOX 系统中，导致药物载体对相互作用增强至约−2300 kJ mol ⁻¹和 ∼−2000 kJ mol分别为^-1 。这一发现表明药物间相互作用通过ZIF-8 在 SDDS 的发展中具有互补作用。从元动力学模拟中发现，药物的几何形状是有效共载 SDDS 的决定因素。

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Designing a high-performance smart drug delivery system for the synergetic co-absorption of DOX and EGCG on ZIF-8

Due to the extreme pore volume and valuable surface area, zeolitic imidazole frameworks (ZIFs) are promising vehicles that enhance the delivery of therapeutic agents to tissues. Furthermore, these nanoporous materials have high stability in the pH and temperature of the surrounding healthy cells (37 °C and pH = 7) and an exotic potential to deform in carcinogenic environment (T > 37 °C and pH ∼ 5.5), which make them perfect smart drug delivery vehicle candidates. In this work, a series of molecular dynamics (MD) and metadynamics simulations have been performed to gain molecular insight into the mechanisms involved in the process of co-loading of doxorubicin (DOX) and EpiGalloCatechin-3 Gallate (EGCG) on ZIF-8, which form a smart drug delivery system (SDDS). The obtained results revealed that DOX was adsorbed on the carrier mostly through electrostatic interactions (E_coul = ∼−1200 kJ mol⁻¹, E_tot = −1700 kJ mol⁻¹), and EGCG was stacked on ZIF-8 mainly via van der Waals interactions (E_L-J = ∼−600 kJ mol⁻¹, E_tot = ∼−1200 kJ mol⁻¹). It is worth mentioning that the drug–drug L-J interactions (E_L-J = ∼500 kJ mol⁻¹) were also important in the co-loading process. The insertion of DOX and EGCG as additive agents to the initial ZIF-8/EGCG and ZIF-8/DOX systems led to the enhancement of the drug–carrier pair interactions to about ∼−2300 kJ mol⁻¹ and ∼−2000 kJ mol⁻¹, respectively. This finding implied that the drug–drug interactions had a complementary role in the development of SDDS via ZIF-8. From the metadynamics simulation, it was found that the geometry of the drugs is a determining factor in an efficient co-loading SDDS.

更新日期：2020-12-17

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