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Theoretical prediction of binding modes and hot sequences for allopsoralen-DNA interaction
Örebro University, Department of Natural Sciences. (Biophysical Chemistry)
Örebro University, Department of Natural Sciences. (Biophysical Chemistry)
2007 (English)In: Chemical Physics Letters, ISSN 0009-2614, E-ISSN 1873-4448, Vol. 450, no 1-3, p. 127-131Article in journal (Refereed) Published
Abstract [en]

Molecular docking studies of two duplex DNA sequences as target fragments and allopsoralen as ligand were performed. The calculated interaction energies showed that the ligand can be docked into the minor groove as well as become intercalated. However, unlike psoralen, allopsoralen preferred binding mode for non-poly-TA sequences is minor groove binding. Calculated energies for intercalation between different base pairs suggest that the predicted sequence selectivity for allopsoralen is analogous to that observed for psoralen. Intercalation is favored in 5'-TpA sites in poly-TA sequences.

Place, publisher, year, edition, pages
Amsterdam: Elsevier , 2007. Vol. 450, no 1-3, p. 127-131
National Category
Theoretical Chemistry Natural Sciences Chemical Sciences
Research subject
Chemistry
Identifiers
URN: urn:nbn:se:oru:diva-4311DOI: 10.1016/j.cplett.2007.10.105OAI: oai:DiVA.org:oru-4311DiVA, id: diva2:138610
Available from: 2007-12-17 Created: 2007-12-17 Last updated: 2017-12-14Bibliographically approved

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Saenz-Mendez, PatriciaEriksson, Leif A.

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