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Computational study of khellin excited states and photobinding to DNA
Örebro University, School of Science and Technology.
Örebro University, School of Science and Technology.
2009 (English)In: Photochemical and Photobiological Sciences, ISSN 1474-905X, E-ISSN 1474-9092, Vol. 8, no 8, p. 1179-1186Article in journal (Refereed) Published
Abstract [en]

A theoretical investigation of the formation and spectroscopic properties of the furan and pyrone monoadducts between the photosensitizer khellin and DNA base thymine is reported. The thermal reaction pathways involve very high barriers, whereas the excited state surfaces display low barriers in regions leading to the ground state TS structures and potential wells at the ground state TS geometries. Computed UV absorption spectra are interpreted with the support of molecular orbital calculations, and the role of solvent effects on the spectra is discussed. The red-shift in the khellin spectra upon intercalation in DNA is excellently reproduced by the computational methodology, as is the solvent induced spectral shift. The data also provides an explanation to why khellin predominantly forms furan monoadducts in DNA, as opposed to the closely related psoralen compounds.

Place, publisher, year, edition, pages
2009. Vol. 8, no 8, p. 1179-1186
National Category
Chemical Sciences
Research subject
Chemistry
Identifiers
URN: urn:nbn:se:oru:diva-13257DOI: 10.1039/b905147cISI: 000268481000012OAI: oai:DiVA.org:oru-13257DiVA: diva2:388186
Available from: 2011-01-17 Created: 2011-01-11 Last updated: 2017-12-11Bibliographically approved

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Eriksson, Leif A.

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