TY - JOUR
T1 - 5H-8,9-dimethoxy-5-(2-N,N-dimethylaminoethyl)dibenzo[c,h][1,6] naphthyridin-6-ones and related compounds as TOP1-targeting agents
T2 - Influence of structure on the ternary cleavable complex formation
AU - Kerrigan, John E.
AU - Pilch, Daniel S.
AU - Ruchelman, Alexander L.
AU - Zhou, Nai
AU - Liu, Angela
AU - Liu, Leroy
AU - LaVoie, Edmond J.
N1 - Funding Information:
This study was supported by Grant CA39662 (L.F.L.) and Grant CA077433 (L.F.L.) from the National Cancer Institute.
PY - 2003/10/20
Y1 - 2003/10/20
N2 - In this paper, we present our results from a docking study of the title compounds with the DNA/topoisomerase I complex based on the recently published X-ray crystal structure of the topotecan/DNA/topoisomerase I ternary cleavable complex (Staker, B.L., et al. PNAS 2002, 99, 15387) using the Autodock program. Simple intermolecular docking energies (Edock) correlate well with in vitro DNA cleavage data suggesting that the binding mode from the crystal structure is a reasonable binding mode for these compounds.
AB - In this paper, we present our results from a docking study of the title compounds with the DNA/topoisomerase I complex based on the recently published X-ray crystal structure of the topotecan/DNA/topoisomerase I ternary cleavable complex (Staker, B.L., et al. PNAS 2002, 99, 15387) using the Autodock program. Simple intermolecular docking energies (Edock) correlate well with in vitro DNA cleavage data suggesting that the binding mode from the crystal structure is a reasonable binding mode for these compounds.
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U2 - 10.1016/S0960-894X(03)00797-2
DO - 10.1016/S0960-894X(03)00797-2
M3 - Article
C2 - 14505635
AN - SCOPUS:0141740219
SN - 0960-894X
VL - 13
SP - 3395
EP - 3399
JO - Bioorganic and Medicinal Chemistry Letters
JF - Bioorganic and Medicinal Chemistry Letters
IS - 20
ER -