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A new 1:1 drug-drug cocrystal of theophylline and aspirin: discovery,characterization and construction of ternary phase diagrams

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dc.contributor.author Darwish, Shaza
dc.contributor.author Zeglinski, Jacek
dc.contributor.author Gamidi, Rama Krishna
dc.contributor.author Shaikh, Rahamatullah
dc.contributor.author Khraisheh, Majeda
dc.contributor.author Walker, Gavin M.
dc.contributor.author Croker, Denise M.
dc.date.accessioned 2018-12-12T12:24:26Z
dc.date.issued 2018
dc.identifier.uri http://hdl.handle.net/10344/7409
dc.description peer-reviewed en_US
dc.description.abstract A new 1:1 drug-drug cocrystal of theophylline (THP) and aspirin (ASP) was successfully prepared by liquid assisted grinding, evaporative crystallization and slurry conversion crystallization. The obtained cocrystal was comprehensively characterized by Single Crystal X-ray Diffraction, Powder X-ray diffraction, Differential Scanning Calorimetry, Thermogravimetric analysis, Scanning Electron Microscopy and Fourier Transform Infrared analysis. Ternary phase diagrams (TPDs) were constructed for the obtained cocrystal in isopropyl alcohol at two different temperatures, i.e. 20 and 40°C. A narrow stability region was found for the pure THP-ASP cocrystal in the phase diagram at both temperatures. By proper selection of the ratios between THP, ASP and IPA from the stability region, THP-ASP cocrystals could be purely produced by isothermal slurry conversion in IPA. In addition, molecular modelling was deployed to provide mechanistic insights into the formation of this THP-ASP cocrystal system en_US
dc.language.iso eng en_US
dc.publisher American Chemical Society en_US
dc.relation 13IA1980 en_US
dc.relation.ispartofseries Crystal Growth and Design;18 (12), pp., 7526-7532
dc.relation.uri http://dx.doi.org/10.1021/acs.cgd.8b01330
dc.rights © 2018 ACS This document is the Accepted Manuscript version of a Published Work that appeared in final form in Crystal Growth and Design, copyright © American Chemical Society after peer review and technical editing by the publisher. To access the final edited and published work see http://dx.doi.org/10.1021/acs.cgd.8b01330 en_US
dc.subject pharmaceutical cocrystal en_US
dc.subject drug-drug cocrystal en_US
dc.subject ternary phase diagram en_US
dc.subject molecular modelling en_US
dc.title A new 1:1 drug-drug cocrystal of theophylline and aspirin: discovery,characterization and construction of ternary phase diagrams en_US
dc.type info:eu-repo/semantics/article en_US
dc.type.supercollection all_ul_research en_US
dc.type.supercollection ul_published_reviewed en_US
dc.identifier.doi 10.1021/acs.cgd.8b01330
dc.contributor.sponsor SFI en_US
dc.contributor.sponsor HEA en_US
dc.relation.projectid 13/IA/1980 en_US
dc.date.embargoEndDate 2019-11-13
dc.embargo.terms 2019-11-13 en_US
dc.rights.accessrights info:eu-repo/semantics/openAccess en_US
dc.internal.rssid 2867941


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