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The mechanistic basis for warfarin's structural diversity and implications for its bioavailability
Uppsala University, Disciplinary Domain of Science and Technology, Chemistry, Department of Biochemistry and Organic Chemistry.
2010 (English)In: Journal of Molecular Structure: THEOCHEM, ISSN 0166-1280, Vol. 958, no 1-3, 7-9 p.Article in journal (Refereed) Published
Abstract [en]

The anticoagulent drug warfarin exhibits chameleon-like isomerism, where the environment-dependent composition of the ensemble of structures greatly influences its bioavailability. Here, the mechanism of conversion between the major isomeric forms is studied. The dramatic differences in transition state energies, as determined by density functional calculations, highlight the necessity for the involvement of intermolecular interactions in the key proton transfer step. A viable model for the mechanism underlying the isomerization reactions is presented.

Place, publisher, year, edition, pages
2010. Vol. 958, no 1-3, 7-9 p.
Keyword [en]
Density functional calculations, Molecular diversity, Reaction mechanisms, Transition states, Warfarin
National Category
Chemical Sciences
URN: urn:nbn:se:uu:diva-134143DOI: 10.1016/j.theochem.2010.07.018ISI: 000282868700002OAI: oai:DiVA.org:uu-134143DiVA: diva2:372135
Available from: 2010-11-24 Created: 2010-11-22 Last updated: 2010-11-24Bibliographically approved

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