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Reha, D., Kabelac, M., Ryjacek, F., Sponer J., Sponer, J.E., Elstner, M., Suhai, S. and Hobza, P. (2002) Intercalators. 1. Nature of stacking interaction between intercalators (ethidium, daunomycin, ellipticine and 4/,6-dia- minide-2-phenylindole) and DNA base pairs. Ab initio quantum chemical, density functional theory and empirical potential study. Journal of the American Chemical Society, 124, 3366-3376. doi:10.1021/ja011490d

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• TITLE: A quantum-chemical model of the inhibition mechanismof viral DNA HIV-1 replication by Iodine complexcompounds

  AUTHORS: Gulnara A. Yuldasheva, Georgii M. Zhidomirov, Aleksandr I. Ilin

  KEYWORDS: HIV; Integrase HIV; Quantum-Chemical Method Ab Initio

  JOURNAL NAME: Natural Science, Vol.3 No.7, July 27, 2011

  ABSTRACT: The interaction of molecular iodine with virus DNA nucleotide is studied by ab initio RHF/3-21G** method. Formation of the nucleoprotein complex of the HIV DNA, molecular iodine and the HIV-1 integrase co-factor is considered to cause the inhibition action of the integrase enzyme. Experimental data on the anti-HIV effect of the molecular iodine complex compounds and the results of calculations suggest that molecular iodine contained in iodine polymer complexes may be considered as a compound inhibiting the catalytic center of the integrase enzyme. Unlike the known integrase inhibitors, molecular iodine also changes the virus DNA structure and produces the N-I bond in the purine bases of adenosine and guanosine nucleotides.