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Theoretical predict...
Theoretical prediction of binding modes and hot sequences for allopsoralen-DNA interaction
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- Saenz-Mendez, Patricia (author)
- Örebro universitet,Institutionen för naturvetenskap,Biophysical Chemistry,Örebro universitet,
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- Guedes, Rita C. (author)
- University Lisabon, PRT
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- dos Santos, Daniel J.V.A. (author)
- University Lisabon, PRT
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- Eriksson, Leif A. (author)
- Örebro universitet,Institutionen för naturvetenskap,Biophysical Chemistry
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(creator_code:org_t)
- Amsterdam : Elsevier, 2007
- 2007
- English.
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In: Chemical Physics Letters. - Amsterdam : Elsevier. - 0009-2614 .- 1873-4448. ; 450:1-3, s. 127-131
- Related links:
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https://urn.kb.se/re...
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https://doi.org/10.1...
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https://urn.kb.se/re...
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Abstract
Subject headings
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- 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.
Subject headings
- NATURVETENSKAP -- Kemi -- Teoretisk kemi (hsv//swe)
- NATURAL SCIENCES -- Chemical Sciences -- Theoretical Chemistry (hsv//eng)
- NATURVETENSKAP -- Kemi (hsv//swe)
- NATURAL SCIENCES -- Chemical Sciences (hsv//eng)
Keyword
- Theoretical chemistry
- Teoretisk kemi
- NATURAL SCIENCES
- NATURVETENSKAP
- Chemistry
- Kemi
- Chemistry
- Kemi
Publication and Content Type
- ref (subject category)
- art (subject category)
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