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    Molecular docking and electronic transition analysis of novel [Re(bbim)(bpy)(CO)3]OTf complex as a CO-releasing molecule
    (Scientific Publ-India, 2019) Ustun, Elvan; Celebi, Mutlu Sonmez; Sahin, Neslihan; Dusunceli, Serpil Demir; Ozdemir, Ismail
    Synthesis of CO-releasing molecules that safely deposit/transport CO has attracted great attention after the discovery of therapeutic properties of carbon monoxide, which is known to be a toxic gas. Metal carbonyl complexes seem to be the most important alternative as CO-releasing molecules. Recent developments in computational chemistry make it possible to gain many information about the properties of complexes before being synthesized. On the other hand, molecular docking methods can also give valuable information about the interaction of the molecules with tissue. The metal carbonyl complexes that were synthesized as a CO-releaser interact primarily with blood proteins when they enter the tissue; therefore, the theoretical analysis of the interaction of complexes with blood proteins can give useful information. In this study, [Re(bbim)(bpy)(CO)(3)]OTf (bbim: benzylbenzimidazole; bpy: 2,2'-bipyridyl, OTf: SO3CF3) complex was synthesized, characterized, analyzed by DFT/TDDFT based calculation method and docked into human serum albumin.
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    Structure, CO-releasing property, electrochemistry, DFT calculation, and antioxidant activity of benzimidazole derivative substituted [Mn(CO)3(bpy)L]PF6 type novel manganese complexes
    (Elsevier Science Sa, 2016) Ustun, Elvan; Ayvaz, Melek Col; Celebi, Mutlu Sonmez; Asci, Gizem; Demir, Serpil; Ozdemir, Ismail
    Metal carbonyl complexes are prominent group organometallic compounds because of their applications in industrial and pharmaceutical chemistry. In recent years, metal carbonyl complexes have been accepted major for storage and transportation of carbon monoxide which is an important signaling molecule significantly in pathogenesis of some diseases. Thus, we designed and synthesized novel manganese (I) carbonyl complexes with general formula [Mn(CO)(3)(bpy)L]PF6 (bpy = 2,2-bipyridyl, L = N-(2-chlorobenzyl) benzimidazole, N-(2-methoxybenzyl) benzimidazole, N-(2-methylbenzyl) benzimidazole). The complex molecules were characterized by LC-MS, H-1-NMR, C-13-NMR, IR spectroscopy methods and elemental analysis. The CO-releasing properties, antioxidant activities and redox properties of these complexes were investigated. The DFT/TDDFT analyses were made by ORCA package program. (C) 2016 Elsevier B.V. All rights reserved.