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

Abstract

Two three-dimentional Co-based metal–organic frameworks with the formulae of [Co3(2-BrTPA)3].(DMF)4 (MUT-6) and [Co5(DBrTPA)4(DMF)6(HCOO)2] (MUT-7) [2-BrTPA = 2-bromoterephthalic acid, DBrTPA = 2,5-dibromoterephthalic acid] were synthesized through various synthetic techniques. The structures were fully characterized using a series of techniques, and the crystal structures were solved using single-crystal X-ray crystallography. Furthermore, the solvent stability test was conducted in various organic solvents. Using grand canonical Monte Carlo simulations, MUT-7 was proven to be a good candidate as a drug carrier for the quercetin anticancer drug because it shows remarkable uptake starting to adsorb at very low fugacity values and reaching a saturation loading as high as 200 mg/g.

Two Chemorobust Cobalt(II) Organic Frameworks as High Sensitivity and Selectivity Sensors for Efficient Detection of 3-Nitrotyrosine Biomarker in Serum

“…IR (KBr pellet, cm –1 ): 3445 (w), 1631 (s), 1585 (s), 1390 (w), 1346 (s), 1153 (s), 1106 (s), 908 (s), 829 (s), 771 (w), 676 (s), 539 (s). For CoMOF-2, according to a previous report, Co­(NO 3 ) 2 ·6H 2 O (0.291 g, 1 mmol) and H 2 DBrTPA (0.161 g, 0.5 mmol) were put into 20 mL of DMF and then ultrasonically treated for 30 min to mix evenly. Then, the suspension was transerred into a 25 mL Teflon-lined steel autoclave and heated at 120 °C for 72 h; the red block crystals of CoMOF-2 were obtained with a 63% yield after cooling to room temperature at 10 °C/h.…”

Computational Simulation of CO2/CH4 Separation on a Three-Dimensional Cd-Based Metal–Organic Framework

“…Thus, the development of materials with optimal CO 2 binding energies and high selectivity is a complex issue with considerable practical implications. MOFs are porous inorganic materials that have received much attention recently owing to their outstanding characteristics, such as significant surface area and porosity, thermal/chemical stability, and tunability. − MOFs are considered promising materials for a variety of potential applications across various fields, including gas storage and separation, chemical sensing, biomedical applications, adsorption, and heterogeneous catalysis. − They are considered as one of the most promising physical adsorbent materials in the process of separating CO 2 /CH 4 . The engineering design of MOFs for gas separation applications is currently a rapidly growing area of research. − Numerous experimental and simulation-based studies have been documented involving the separation of CO 2 from CH 4 through the use of MOFs. − Considering the quadrupole moment and polarizability of CO 2 , current research efforts to enhance CO 2 uptake and selectivity primarily involves strategies aimed at improving the interaction between CO 2 and the frameworks.…”

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 …”

“…62,63 Moreover, our research group has evaluated MUT-6 and MUT-7 as candidates for carrying Quercetin. 64 In this research, a new Mg-based MOF was synthesized and characterized [Mg 5 (DBrTPA) 4 (DMF) 6 (HCOO) 2 ] (MUT-8) [DBrTPA = 2,5-dibromoterephthalic acid, MUT = Materials from the University of Tehran] through a solvothermal reaction with and without ultrasonic radiation. Some characterizations such as FT-IR, PXRD, TGA, and FE-SEM analyses were conducted to evaluate the structure of MUT-8.…”