Topology and dynamics of the interaction between 5-nitroimidazole radiosensitizers and duplex DNA studied by a combination of docking, molecular dynamic simulations and NMR spectroscopy

Journal of Molecular Structure

Volumn 992, Issue 1-3, 2011, Pages 65-71

  Ramalho, Teodorico C ^a   França, Tanos C C ^b   Cortopassi, Wilian A ^b   Gonçalves, Arlan S ^c   Da Silva, Alan W S ^d   Da Cunha, Elaine F F ^a  

^a FEDERAL UNIVERSITY OF LAVRAS   (Brazil)

^b MILITARY INSTITUTE OF ENGINEERING   (Brazil)

^c Federal Institute of Education Science and Technology   (Brazil)

^d UNIVERSITY OF CAMBRIDGE   (United Kingdom)

Author keywords

Intermolecular interactions; PFG NMR; Radiosensitizers

Indexed keywords

ANTICANCER DRUG; ANTICANCER TREATMENT; DOCKING CALCULATIONS; DUPLEX DNA; HYPOXIC CONDITION; INTERMOLECULAR INTERACTIONS; MACROMOLECULE INTERACTION; MD SIMULATION; MOLECULAR DYNAMIC SIMULATIONS; NITROIMIDAZOLES; NMR SPECTROSCOPY; NMR TECHNIQUES; PFG-NMR; RADIOSENSITIZERS; RECENT PROGRESS; SECNIDAZOLE; SPIN LATTICE RELAXATION RATES; TUMOR HYPOXIA;

COMPLEXATION; COMPUTER SIMULATION; DNA; DOCKING; MOLECULAR DYNAMICS; NUCLEAR MAGNETIC RESONANCE; NUCLEAR MAGNETIC RESONANCE SPECTROSCOPY; NUCLEIC ACIDS; TOPOLOGY; TOXICITY;

DRUG INTERACTIONS;

EID: 79953707177     PISSN: 00222860     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.molstruc.2011.02.042     Document Type: Article

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