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

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 ha...

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Autores principales: Sose, Abhishek T., Cornell, Hannah D., Gibbons, Bradley J., Burris, Ashley A., Morris, Amanda J., Deshmukh, Sanket A.
Formato: Online Artículo Texto
Lenguaje:English
Publicado: The Royal Society of Chemistry 2021
Materias:
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9033158/
https://www.ncbi.nlm.nih.gov/pubmed/35479687
http://dx.doi.org/10.1039/d1ra01746b
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author Sose, Abhishek T.
Cornell, Hannah D.
Gibbons, Bradley J.
Burris, Ashley A.
Morris, Amanda J.
Deshmukh, Sanket A.
author_facet Sose, Abhishek T.
Cornell, Hannah D.
Gibbons, Bradley J.
Burris, Ashley A.
Morris, Amanda J.
Deshmukh, Sanket A.
author_sort Sose, Abhishek T.
collection PubMed
description 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 NH(2)-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 (U(HA)) 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.
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spelling pubmed-90331582022-04-26 Modelling drug adsorption in metal–organic frameworks: the role of solvent Sose, Abhishek T. Cornell, Hannah D. Gibbons, Bradley J. Burris, Ashley A. Morris, Amanda J. Deshmukh, Sanket A. RSC Adv Chemistry 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 NH(2)-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 (U(HA)) 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. The Royal Society of Chemistry 2021-05-10 /pmc/articles/PMC9033158/ /pubmed/35479687 http://dx.doi.org/10.1039/d1ra01746b Text en This journal is © The Royal Society of Chemistry https://creativecommons.org/licenses/by-nc/3.0/
spellingShingle Chemistry
Sose, Abhishek T.
Cornell, Hannah D.
Gibbons, Bradley J.
Burris, Ashley A.
Morris, Amanda J.
Deshmukh, Sanket A.
Modelling drug adsorption in metal–organic frameworks: the role of solvent
title Modelling drug adsorption in metal–organic frameworks: the role of solvent
title_full Modelling drug adsorption in metal–organic frameworks: the role of solvent
title_fullStr Modelling drug adsorption in metal–organic frameworks: the role of solvent
title_full_unstemmed Modelling drug adsorption in metal–organic frameworks: the role of solvent
title_short Modelling drug adsorption in metal–organic frameworks: the role of solvent
title_sort modelling drug adsorption in metal–organic frameworks: the role of solvent
topic Chemistry
url https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9033158/
https://www.ncbi.nlm.nih.gov/pubmed/35479687
http://dx.doi.org/10.1039/d1ra01746b
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