The purpose of this study was the investigation of the potential of MIL-101(Fe) for load and sustained release of curcumin (CCM), as an anticancer drug, with pH stimulus. The reasons for choosing this type of metal−organic framework (MOF) are its high surface area, acceptable stability in a water medium, and its biocompatible components (iron and terephthalic acid) with low toxicity to normal cells. The obtained results from UV−vis analysis confirmed that this MOF is a smart carrier with a higher release rate in acidic pH (pH 5), which is a condition similar to that in cancer cells, than that at pH 7.4 (in normal cells). Therefore, this MOF is a pH-stimulus-controlled release carrier with 56.3% drug loading content and sustained drug release over 22 days. In order to evaluate the cell viability after treatment with free CCM, MIL-101(Fe), and MIL-101(Fe)@CCM, the cytotoxicity investigation using MTT assays was performed against HeLa and HEK 293 cell lines up to 48 h. Obtained results showed that MIL-101(Fe)@CCM exhibited more cell growth inhibition effect on HeLa cells in comparison with HEK 293. One of the reasons for the high loading and sustained release of CCM was surface adsorption of this drug and its interactions with open metal sites in MIL-101(Fe). In the end, the kinetic models of drug release were evaluated, and the obtained results showed that in this case diffusion is the main driving force for the drug release process.

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A new Ca-MOF with the chemical formula of [Ca­(NO2-BDC)·DMF] n (MUT-1; NO2-BDC2– = 2-nitroterephthalate) with 5,5T4 topology and the Schäfli symbol of (48.62)­(45.65) was synthesized and structurally characterized with FT-IR, PXRD, BET, TG-DTA, and single-crystal X-ray techniques. MUT-1 has 1D channels along the crystallographic c axis. Its 1D channels have microporosity before the activation process, and its nanoporous structure can be achieved with the activation process. 1D channels of MUT-1 are surrounded by −NO2 groups, which indicate that this MOF could be a good candidate for CO2 storage. It shows 0.97 mmol g–1 of CO2 adsorption at 298 K up to 1 bar pressure. The structural stability of MUT-1 in various solvents was investigated, and a new phase after subsequent exposure to water and DMF was characterized.

A new 2-fold homointerpenetrated metal–organic framework with one-dimensional helical channels along [100] direction with the formula {[Zn­(NO2-BDC)]·DMF} n (MUT-2) was synthesized and characterized by single-crystal X-ray crystallography. This MOF with NO2-decorated channels was obtained from the self-assembly of 2-nitroterephthalic acid (NO2-H2BDC) as the organic ligand and Zn­(NO3)2·6H2O as metallic nodes. The structural properties of the MOF were estimated theoretically by computational simulations. In addition, the potential of MUT-2 for drug loading, i.e. 5-FU as an anticancer drug molecule model, was evaluated computationally. The results were compared with those for MOF-123, which has also been studied for the same purpose, and MUT-2 performed better than MOF-123. The obtained results show a higher surface area (1250 m2/g), larger free volume (60%), and better drug loading (841 mg/g) for MUT-2 in comparison with MOF-123 with 1120 m2/g surface area, 47% free volume, and 453.9 mg/g drug loading.

In this study, a new Ca-based metal−organic framework (MOF) was designed by the solvent effect. In fact, one known and one new Ca-based MOF with different structures were obtained by changing one reaction parameter (solvent). The structures of [Ca(BDC)(DMF)-(H 2 O)] n (1) and [Ca(HBDC)(BDC) 0.5 (DMA) 2 ] n (MUT-3) were compared to test the effect of solvent (DMF = dimethylformamide or DMA = dimethylacetamide) on the architectures of the resulting frameworks. Both compounds were computationally characterized by means of Monte Carlo simulations to obtain their void fractions, accessible surface areas, pore size distributions, and pore volumes.Additionally, grand canonical Monte Carlo simulations were performed to determine the potential of both MOFs as likely drug carriers for 5-fluorouracil (5-FU) as an anticancer drug. Adsorption isotherms, snapshots, the energy of adsorption, and radial distribution functions were calculated. The obtained results showed higher pore volume and accessible surface area and amount of 5-FU loading for MUT-3 compared to compound 1.