Screening of Biocompatible MOFs for the Clearance of Indoxyl Sulfate Using GCMC Simulations

Abstract

Indoxyl sulfate is a typical protein-bound uremic toxin, which is related to chronic kidney disease and a series of adverse effects such as cardiovascular and cerebrovascular diseases. Currently, there is still no effective method to specifically remove protein-bound urinary toxins. In this work, potential, highperformance, biocompatible metal−organic frameworks (MOFs) for adsorbing indoxyl sulfate were screened on a large scale. Then, the uptakes of indoxyl sulfate in some selected MOFs were calculated using the grand canonical Monte Carlo method. It was found that the accessible surface area, void fraction, accessible pore volume, and largest cavity diameter of MOFs are the key influential parameters. Furthermore, MOFs with aromatic ligands containing carboxylic acid groups and metal clusters show the best adsorption performance for indoxyl sulfate (>2100 mg/g), which is attributed to the negatively charged carboxyl groups, pyrrolidinyl nitrogen atoms with lone pairs of electrons, or open metal sites.

MOF-Based Platform for Kidney Diseases: Advances, Challenges, and Prospects

“…The structures of five common bio-MOFs, BEPNIV, BEPPIX, KEXDIB, OREZES, and YUVSUE, were identified as promising candidates for urea/water and creatinine/water infinite dilution separations [ 115 ]. In addition, Li et al conducted a comprehensive screening of bio-MOFs with high efficiency in adsorbing IS and utilized the GCMC model to calculate the adsorption capacity of the selected MOFs for IS [ 119 ]. The results showed that aromatically coordinated MOFs with both carboxylic acid groups and metal clusters performed best on IS adsorption (>2100 mg/g).…”

In silico screening of nanoporous materials for urea removal in hemodialysis applications

“…A similar approach was used to select six out of 354 MOFs with high uptake of indoxyl sulphate, a protein-bound UT. 20…”

“…A similar approach was used to select six out of 354 MOFs with high uptake of indoxyl sulphate, a protein-bound UT. 20 Covalent organic frameworks (COFs) are based on covalently bound organic building blocks. The stability of COFs in water under extreme conditions of temperature and pH has been demonstrated experimentally.…”