PMID- 19719275
OWN - NLM
STAT- MEDLINE
DCOM- 20091110
LR  - 20090901
IS  - 1520-6106 (Print)
IS  - 1520-5207 (Linking)
VI  - 113
IP  - 31
DP  - 2009 Aug 6
TI  - Copper-1,10-phenanthroline complexes binding to DNA: structural predictions from 
      molecular simulations.
PG  - 10881-90
LID - 10.1021/jp901210g [doi]
AB  - Copper-1,10-phenanthroline (phen) complexes Cu(phen)(2)(), Cu(2-Clip-phen), and 
      Cu(3-Clip-phen) (Clip = a serinol bridge between the phen parts) are typically 
      employed as DNA-cleaving agents and are now becoming increasingly important for 
      building multifunctional drugs with improved cytotoxic properties. For instance, 
      Cu(3-Clip-phen) has been combined with distamycin-like minor-groove binders and 
      cisplatin-derivatives, leading to promising results. Density Functional Theory 
      (DFT) and docking calculations as well as molecular dynamics (MD) simulations 
      were performed to describe the mode of binding to DNA of these complexes. Our 
      data suggest the minor-groove binding to be more probable than (partial) 
      intercalation and major-groove binding. In addition, it was found that a 
      combination of factors including planarity, van der Waals interactions with DNA, 
      and structural complementarities may be the key for the cleavage efficiency of 
      these copper complexes.
FAU - Robertazzi, Arturo
AU  - Robertazzi A
AD  - SISSA, via Beirut 4, I-0 I-34014 Trieste, Italy.
FAU - Vargiu, Attilio Vittorio
AU  - Vargiu AV
FAU - Magistrato, Alessandra
AU  - Magistrato A
FAU - Ruggerone, Paolo
AU  - Ruggerone P
FAU - Carloni, Paolo
AU  - Carloni P
FAU - de Hoog, Paul
AU  - de Hoog P
FAU - Reedijk, Jan
AU  - Reedijk J
LA  - eng
PT  - Journal Article
PT  - Research Support, Non-U.S. Gov't
PL  - United States
TA  - J Phys Chem B
JT  - The journal of physical chemistry. B
JID - 101157530
RN  - 0 (Organometallic Compounds)
RN  - 0 (Phenanthrolines)
RN  - 0 (copper-1,10-phenanthroline)
RN  - 9007-49-2 (DNA)
SB  - IM
MH  - Binding Sites
MH  - DNA/chemistry/*metabolism
MH  - Models, Molecular
MH  - Nucleic Acid Conformation
MH  - Organometallic Compounds/chemistry/*metabolism
MH  - Phenanthrolines/chemistry/*metabolism
MH  - Quantum Theory
EDAT- 2009/09/02 06:00
MHDA- 2009/11/11 06:00
CRDT- 2009/09/02 09:00
PHST- 2009/09/02 09:00 [entrez]
PHST- 2009/09/02 06:00 [pubmed]
PHST- 2009/11/11 06:00 [medline]
AID - 10.1021/jp901210g [doi]
PST - ppublish
SO  - J Phys Chem B. 2009 Aug 6;113(31):10881-90. doi: 10.1021/jp901210g.