Using X-ray data for iodine-α-dextrin complexes and the results of quantum chemical ab initio restricted Hartree-Fock/3-21G(**) level calculations, a model of drug active complex (AC) Armenicum with anti-HIV action was proposed. It was suggested that the drug AC contains molecular iodine allocated inside of α-dextrin helix and coordinated by lithium halogenides and a protein component of lymphocyte ribosomes. The electronic structure of I(2) in this complex differs from its characteristics in complexes with organic ligands or the free I(2) . In the considered ACs, the molecular iodine displays acceptor (donor) properties toward the α-dextrins (lithium halogenides). A mechanism of Armenicum anti-HIV action is suggested. Under the influence of molecular iodine-containing drug AC, the structure of HIV DNA is modified-it becomes more π-donor-active against proteins and peptide nucleotides of viral DNA form a stable complex with molecular iodine and lithium halogenides.

Chromatographic analysis shows that the ionic nanostructured complex of the FS-1 drug contains nanocomplexes of α-dextrin with a size of ~40–48 Å. Based on good agreement between the UV spectra of the model structures and the experimental spectrum of the FS-1 drug, the structure of the active FS-1 nanocomplex is proposed. The structure of the active centers of the drug in the dextrin ring was calculated using the quantum-chemical approach DFT/B3PW91. The active centers, i.e., a complex of molecular iodine with lithium halide (I), a binuclear complex of magnesium and lithium containing molecular iodine, triiodide (II), and triiodide (III), are located inside the dextrin helix. The polypeptide outside the dextrin helix forms a hydrogen bond with dextrin in Complex I and coordinates the molecular iodine in Complex II. It is revealed that the active centers of the FS-1drug can be segregated from the dextrin helix and form complexes with DNA nucleotide triplets. The active centers of the FS-1 drug are only segregated on specific sections of DNA. The formation of a complex between the DNA nucleotide and the active center of FS-1 is a key stage in the mechanisms of anti-HIV, anti-coronavirus (Complex I) and antibacterial action (Complex II).

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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

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