Tohidi Shabnam, Aghaie-Khafri Mehrdad
Faculty of Materials Science and Engineering, KN Toosi University of Technology, 1999143344 Tehran,Iran.
ACS Med Chem Lett. 2023 Aug 14;14(9):1242-1249. doi: 10.1021/acsmedchemlett.3c00256. eCollection 2023 Sep 14.
MIL-100(Fe) was synthesized under biofriendly conditions at room temperature and pressure using iron(II) chloride as the source of iron, and it was coated with chitosan (CS), a natural polysaccharide. In this study, we used a computational technique to predict the amount of drug loading in MIL-100(Fe) and MIL-100(Fe)/CS with molecular dynamics software LAMMPS. Powder X-ray diffraction analysis was conducted to characterize the chitosan-coated MIL-100(Fe) loaded with cyclophosphamide (MIL-100(Fe)/CS/CP). The drug loading and release processes were quantified using UV spectroscopy at 193 nm. The toxic effect of MIL-100(Fe)/CS/CP was determined on human breast cancer (MCF-7) cells. In vivo images and H&E analysis show inhibition properties of MIL-100(Fe)/CS/CP on tumor cells. The conducted research indicates that computational calculation provides a unique insight into the drug adsorption since a proper understanding of the atomic interaction of MIL-100(Fe)/CS with anticancer drugs is important for developing experimental investigations. The biocompatibility and anticancer properties of chitosan molecules enhanced the tumor inhibitory effect of the particles compared with the MIL-100(Fe)/CP and free cyclophosphamide treatments.
以氯化亚铁为铁源，在室温常压下于生物友好条件下合成了MIL-100(Fe)，并用天然多糖壳聚糖（CS）对其进行包覆。在本研究中，我们使用计算技术，通过分子动力学软件LAMMPS预测MIL-100(Fe)和MIL-100(Fe)/CS中的药物负载量。进行粉末X射线衍射分析以表征负载环磷酰胺的壳聚糖包覆的MIL-100(Fe)（MIL-100(Fe)/CS/CP）。使用193nm处的紫外光谱对药物负载和释放过程进行定量。测定了MIL-100(Fe)/CS/CP对人乳腺癌（MCF-7）细胞的毒性作用。体内成像和苏木精-伊红（H&E）分析显示MIL-100(Fe)/CS/CP对肿瘤细胞具有抑制特性。所进行的研究表明，计算计算为药物吸附提供了独特的见解，因为正确理解MIL-100(Fe)/CS与抗癌药物的原子相互作用对于开展实验研究很重要。与MIL-100(Fe)/CP和游离环磷酰胺处理相比，壳聚糖分子的生物相容性和抗癌特性增强了颗粒的肿瘤抑制作用。
