Iodine Containing Drugs: Complexes of Molecular Iodine and Tri-iodide with Bioorganic Ligands and Lithium Halogenides in Aqueous Solutions
作者： Gulnara A. Yuldasheva , Georgii M. Zhidomirov , Jerzy Leszczynski , Aleksandr I. Ilin
DOI: 10.1007/978-1-4899-7699-4_10
关键词: Triiodide 、 Active site 、 Iodide 、 Inorganic chemistry 、 Chemistry 、 Integrase 、 Molecule 、 Molecular model 、 Lithium 、 Iodine 、 Combinatorial chemistry
摘要: This chapter reviews the results of molecular modeling iodine-containing drugs. They are active ingredients mixtures that in aqueous solutions consist iodine, bio-organic ligands, and potassium lithium halogenides. In these drugs iodine is such an form after oral administration it minimizes toxic effects humans. Previously was shown complex (AC) contains located inside α-helix dextrin coordinated by halides polypeptides (LiI5-α-dextrin polypeptide). types complexes electronic structure I2 molecule different from with organic or its free state. Interestingly, AC exhibits acceptor properties respect to polypeptides, donor halide. Our group first propose model based on calculations performed using DFT-B3PW91/midi approach. Model system water-glycine KI3-LiCl-ethanol considered this study. The spectral parameters proposed structures good agreement experimental data UV IR investigations. We have α-dextrins ensure presence studied three centers within α-dextrin helix: halogenides triiodide, Using spectroscopy, interaction α-dextrin-LiCl(I)-I2-polypeptid AGA nucleotide triplet investigated. Comparison quantum chemical carried out for transitions obtained models indicates DNA nucleotides can displace polypeptide stable structures, binds both vital activity compounds inhibit site HIV-1 integrase. Iodine prevents integrase formation a HIV inhibits viral DNA, becoming center another nucleoprotein complex, binding together DNA.
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