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

Abstract

In this research, a 3D Mg-based metal−organic f r a m e w o r k ( M U T -8 ) w i t h t h e f o r m u l a [Mg 5 (DBrTPA) 4 (DMF) 6 (HCOO) 2 ] [DBrTPA = 2,5-dibromoterephthalic acid] was prepared through a solvothermal reaction with and without ultrasonic radiation. Single-crystal X-ray crystallography was used to solve the crystal structure, and several techniques were employed to characterize the structure thoroughly. Moreover, an investigation was carried out to evaluate the solvent stability of MUT-8 across a range of organic solvents. Furthermore, computational simulations were employed to assess the drug-loading capabilities and the capacity of MUT-8. Based on Grand Canonical Monte Carlo simulations (GCMC), MUT-8 was determined to be an effective nanoporous drug carrier for the Quercetin anticancer drug, exhibiting significant uptake even at extremely low fugacity levels and achieving a saturation loading of 300 mg/mg.