TY - JOUR
T1 - Theoretical prediction of binding modes and hot sequences for allopsoralen-DNA interaction
AU - Méndez, Patricia Saenz
AU - Guedes, Rita C.
AU - dos Santos, Daniel J.V.A.
AU - Eriksson, Leif A.
PY - 2007/12/14
Y1 - 2007/12/14
N2 - 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.
AB - 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.
UR - http://www.scopus.com/inward/record.url?scp=36549026771&partnerID=8YFLogxK
U2 - 10.1016/j.cplett.2007.10.105
DO - 10.1016/j.cplett.2007.10.105
M3 - Article
AN - SCOPUS:36549026771
SN - 0009-2614
VL - 450
SP - 127
EP - 131
JO - Chemical Physics Letters
JF - Chemical Physics Letters
IS - 1-3
ER -