Two-Fold Homointerpenetrated Metal–Organic Framework with the Potential for Anticancer Drug Loading Using Computational Simulations

Abstract

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.

Design of Calcium-Based Metal–Organic Frameworks by the Solvent Effect and Computational Investigation of Their Potential as Drug Carriers

“…Rigid molecules can be biased using different orientations; flexible chain molecules are grown atom-by-atom, biasing the growth to avoid overlap with the pore walls and other molecules. , This method was employed to perform adsorption simulation studies of completely (lysine) and partially (ibuprofen) flexible molecules, as well as of fully rigid drugs (5-FU) in MOFs. In this respect, our group recently reported a computational investigation on the potential of MUT-2 and MOF-123 as 5-FU drug carriers . In the current work, continuing with the purpose of testing new MOF structures as suitable drug carriers, we applied CB-GCMC simulations to study the capability of the synthesized Ca-MOFs for 5-FU adsorption.…”

“…In this respect, our group recently reported a computational investigation on the potential of MUT-2 and MOF-123 as 5-FU drug carriers. 40 In the current work, continuing with the purpose of testing new MOF structures as suitable drug carriers, we applied CB-GCMC simulations to study the capability of the synthesized Ca-MOFs for 5-FU adsorption. A deep computational characterization is also performed, providing information about the molecular-level insight into the adsorption process for the potential application in drug delivery.…”

Computational Simulation of a Three-Dimensional Mg-based Metal–Organic Framework as Nanoporous Anticancer Drug Carrier

“…GCMC simulation was employed to gain valuable insights into the adsorption behavior of 5-fluorouracil on various MOFs including IRMOF-1, IRMOF-8, IRMOF-10, Mg-MOF74, Fe-MOF74, Cu-MOF74, and Zn-MOF74 . Recent computational studies by our research group have identified MOF-123, MUT-3, and MUT-2 as potential carriers of 5-FU. , Moreover, our research group has evaluated MUT-6 and MUT-7 as candidates for carrying Quercetin …”

Computational Study of Two Three-Dimensional Co(II)-Based Metal–Organic Frameworks as Quercetin Anticancer Drug Carriers

“…GCMC calculations were implemented to assess the main interactions between pralidoxime adsorbed in MIL-125-NH 2 pores . Our group recently reported a computational investigation on the potential of MUT-2, MUT-3, and MOF-123 as 5-FU carriers. , …”

“…59 Our group recently reported a computational investigation on the potential of MUT-2, MUT-3, and MOF-123 as 5-FU carriers. 60,61 In the present paper, as part of this research, we synthesized and characterized two 3D Co(II)-based MOFs through different synthetic methods, including solvothermal and reflux methods with and without ultrasonic radiation. The two MOFs [Co 3 (2-BrTPA) 3 ].…”