Thermodynamic and structural analysis of complexes of self-complementary deoxyhexanucleotides 5 -d(GpCpApTpGpC) and 5 -d(GpCpTpApGpC) with anthracycline antibiotic daunomycin
Keywords:
deoxyhexanucleotide, d(GCAТGC), d(GCТAGC), daunomycin, hydrophobic interactions, NMR spectroscopy, molecular dynamicsAbstract
The investigation of the complexation of the anthracycline antibiotic daunomycin with the self-complementary deoxyhexanucleotides d(GCATGC) and d(GCTAGC) in aqueous solution is studied by one- and two-dimensional 1H NMR spectroscopy and molecular dynamics simulations. The equilibrium thermodynamic parameters of the complex formation and the spatial structures of the complexes are obtained. It was found that the antibiotic affinity to d(GCATGC) is higher that to d(GCATGC). Comparative analysis of the thermodynamic and conformational parameters of the hexamer complexes with the antibiotic enabled to conclude on the possible reasons of different affinities of daunomycin with the duplex forms of the deoxyhexanucleotide sequences studied.
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