Issue 28, 2021, Issue in Progress

Modelling drug adsorption in metal–organic frameworks: the role of solvent

Abstract

Solvent plays a key role in biological functions, catalysis, and drug delivery. Metal–organic frameworks (MOFs) due to their tunable functionalities, porosities and surface areas have been recently used as drug delivery vehicles. To investigate the effect of solvent on drug adsorption in MOFs, we have performed integrated computational and experimental studies in selected biocompatible MOFs, specifically, UiO-AZB, HKUST-1 (or CuBTC) and NH2-MIL-53(Al). The adsorption of three drugs, namely, 5-fluorouracil (5-FU), ibuprofen (IBU), and hydroxyurea (HU) were performed in the presence and absence of the ethanol. Our computational predictions, at 1 atmospheric pressure, showed a reasonable agreement with experimental studies performed in the presence of ethanol. We find that in the presence of ethanol the drug molecules were adsorbed at the interface of solvent and MOFs. Moreover, the computationally calculated adsorption isotherms suggested that the drug adsorption was driven by electrostatic interactions at lower pressures (<10−4 Pa). Our computational predictions in the absence of ethanol were higher compared to those in the presence of ethanol. The MOF–adsorbate interaction (UHA) energy decreased with decrease in the size of a drug molecule in all three MOFs at all simulated pressures. At high pressure the interaction energy increases with increase in the MOFs pore size as the number of molecules adsorbed increases. Thus, our research shows the important role played by solvent in drug adsorption and suggests that it is critical to consider solvent while performing computational studies.

Graphical abstract: Modelling drug adsorption in metal–organic frameworks: the role of solvent

Supplementary files

Article information

Article type
Paper
Submitted
05 Mar 2021
Accepted
30 Apr 2021
First published
10 May 2021
This article is Open Access
Creative Commons BY-NC license

RSC Adv., 2021,11, 17064-17071

Modelling drug adsorption in metal–organic frameworks: the role of solvent

A. T. Sose, H. D. Cornell, B. J. Gibbons, A. A. Burris, A. J. Morris and S. A. Deshmukh, RSC Adv., 2021, 11, 17064 DOI: 10.1039/D1RA01746B

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