Binding of novel azole-bridged dinuclear platinum(II) anticancer drugs to DNA: Insights from hybrid QM/MM molecular dynamics simulations

Journal of Physical Chemistry B

Volumn 110, Issue 8, 2006, Pages 3604-3613

  Magistrato, Alessandra ^a   Ruggerone, Paolo ^a,b   Spiegel, Katrin ^c   Carloni, Paolo ^a   Reedijk, Jan ^d  

^a SISSA   (Italy)

^b UNIVERSITY OF CAGLIARI   (Italy)

^c UNIVERSITY OF PENNSYLVANIA   (United States)

^d LEIDEN UNIVERSITY   (Netherlands)

Author keywords

[No Author keywords available]

Indexed keywords

COMPUTER SIMULATION; DNA; ELECTRONIC PROPERTIES; MOLECULAR DYNAMICS; THERMODYNAMICS; TUMORS;

ANTICANCER DRUGS; CELL RESISTANCE; STRUCTURAL DISTORTIONS;

DRUG PRODUCTS;

EID: 33644977537     PISSN: 15206106     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp054828p     Document Type: Article

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52. 15 a simulation of a few picoseconds may already point out if relevant structural changes will occur upon binding of the drug. A decrease of the overall axis bend passing from A to C, although not relevant in absolute value, is an indication that, in contrast to cisplatin, these drugs may cause a release of the overall axis bend.