Please use this identifier to cite or link to this item: http://earsiv.odu.edu.tr:8080/xmlui/handle/11489/4756
Title: Molecular docking and electronic transition analysis of novel [Re(bbim)(bpy)(CO)3]OTf complex as a CO-releasing molecule
Authors: Ustun, Elvan
Celebi, Mutlu Sonmez
Sahin, Neslihan
Dusunceli, Serpil Demir
Ozdemir, Ismail
Ordu Üniversitesi
0000-0001-6325-0216
0000-0002-0587-7261
0000-0001-8765-4039
Keywords: Molecular docking, DFT/TDDFT, rhenium complexes, CO-releasing molecules
CARBON-MONOXIDE
Issue Date: 2019
Publisher: SCIENTIFIC PUBL-INDIA-JODHPUR
Citation: Üstün, E., Çelebi, MS., Sahin, N., Düsünceli, SD., Özdemir, I. (2019). Molecular docking and electronic transition analysis of novel [Re(bbim)(bpy)(CO)3]OTf complex as a CO-releasing molecule. J. Indian Chem. Soc., 96(9), 1175-1179
Abstract: 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.
Description: WoS Categories: Chemistry, Multidisciplinary
Web of Science Index: Science Citation Index Expanded (SCI-EXPANDED)
Research Areas: Chemistry
URI: https://www.webofscience.com/wos/woscc/full-record/WOS:000491215800011
http://earsiv.odu.edu.tr:8080/xmlui/handle/11489/4756
ISSN: 0019-4522
Appears in Collections:Kimya

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