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

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dc.contributor.authorSose, Abhishek T.en
dc.contributor.authorCornell, Hannah D.en
dc.contributor.authorGibbons, Bradley J.en
dc.contributor.authorBurris, Ashley A.en
dc.contributor.authorMorris, Amanda J.en
dc.contributor.authorDeshmukh, Sanket A.en
dc.date.accessioned2021-11-22T20:29:01Zen
dc.date.available2021-11-22T20:29:01Zen
dc.date.issued2021-05-20en
dc.description.abstractSolvent 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 (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.en
dc.description.notesAuthors acknowledge Advanced Research Computing (ARC), Virginia Tech for providing the computational resources. This research used resources of the National Energy Research Scienti.c Computing Center (NERSC), a U.S. Department of Energy Office of Science User Facility located at Lawrence Berkeley National Laboratory, operated under Contract No. DEAC02-05CH11231. This work was made possible by the use of Virginia Tech's Materials Characterization Facility, which is supported by the Institute for Critical Technology and Applied Science, the Macromolecules Innovation Institute, and the Office of the Vice President for Research and Innovation. The authors are also thankful to Hazel Thorpe Carman and George Gay Carman Trust for.nancial support.en
dc.description.sponsorshipU.S. Department of Energy Office of Science User Facility located at Lawrence Berkeley National LaboratoryUnited States Department of Energy (DOE) [DEAC02-05CH11231]; Institute for Critical Technology and Applied Science; Office of the Vice President for Research and Innovation; Macromolecules Innovation Institute; Hazel Thorpe Carman and George Gay Carman Trusten
dc.description.versionPublished versionen
dc.format.mimetypeapplication/pdfen
dc.identifier.doihttps://doi.org/10.1039/d1ra01746ben
dc.identifier.eissn2046-2069en
dc.identifier.issue28en
dc.identifier.urihttp://hdl.handle.net/10919/106716en
dc.identifier.volume11en
dc.language.isoenen
dc.rightsCreative Commons Attribution-NonCommercial 4.0 Internationalen
dc.rights.urihttp://creativecommons.org/licenses/by-nc/4.0/en
dc.titleModelling drug adsorption in metal-organic frameworks: the role of solventen
dc.title.serialRSC Advancesen
dc.typeArticle - Refereeden
dc.type.dcmitypetexten

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