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• W1822433576 endingPage "663" @default.
• W1822433576 startingPage "653" @default.
• W1822433576 abstract "Imidazoacridinone C-1311 (Symadex®) is a powerful antitumor agent, which successfully made its way through the Phase I clinical trials and has been recommended for Phase II few a years ago. It has been shown experimentally that during the initial stage of its action C-1311 forms a relatively stable intercalation complex with DNA, yet it has shown no base-sequence specificity while binding to DNA. In this paper, the d(CGATCG)2:C-1311 intercalation complex has been studied by means of two-dimensional NMR spectroscopy, yielding a full assignment of the resonance lines observed in 1H NMR spectra. The observation of the intermolecular NOE contacts between C-1311 and DNA allowed locating the ligand between the guanine and adenine moieties. Formation of a symmetric complex was pointed out on the basis of the lack of a second set of the 1H resonances. The resulting stereostructure of the complex was then improved by means of molecular dynamics, using the CHARMM force field and GROMACS software. To this end, distance restraints derived from the NOESY cross-peak volumes were applied to the atomistic model of the d(CGATCG)2:C-1311 complex. Obtained results are in full agreement with biochemical data on the mechanism of action of C-1311, in particular with the previously postulated post-intercalation enzymatic activation of the studied drug." @default.
• W1822433576 created "2016-06-24" @default.
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• W1822433576 date "2015-11-26" @default.
• W1822433576 modified "2023-10-16" @default.
• W1822433576 title "Intercalation complex of imidazoacridinone C-1311, a potential anticancer drug, with DNA helix d(CGATCG)₂: stereostructural studies by 2D NMR spectroscopy" @default.
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• W1822433576 doi "https://doi.org/10.1080/07391102.2015.1049552" @default.
• W1822433576 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/26211888" @default.
• W1822433576 hasPublicationYear "2015" @default.
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