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Imidazolinium chloride salts bearing wingtip groups: Synthesis, molecular docking and metabolic enzymes inhibition

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dc.contributor.author Yiğit, Beyhan
dc.contributor.author Kaya, Ruya
dc.contributor.author Taslimi, Parham
dc.contributor.author Işık, Yılmaz
dc.contributor.author Karaman, Muhammet
dc.contributor.author Yiğit, Murat
dc.contributor.author Özdemir, İsmail
dc.contributor.author Gulçin, İlhami
dc.date.accessioned 2019-04-29T08:05:59Z
dc.date.available 2019-04-29T08:05:59Z
dc.date.issued 2019-03-05
dc.identifier.uri http://hdl.handle.net/11772/1125
dc.description.abstract A series of symmetrical imidazolinium chloride salts bearing secondary N-alkyl substituents were synthesized in good yield by the reaction of N,N'-dialkylethane-1,2-diamines and HC(OEt)(3) in the presence of NH4Cl. These salts were characterized by spectroscopic methods. All compounds were tested as enzyme inhibitory agents. These novel symmetrical imidazolinium chloride salts derivatives (3a-h) effectively inhibited the cytosolic hCA I and hCA II, BChE, alpha-glycosidase and AChE with K-i values in the range of 18.41-121.73 nM for hCA I, 12.50-63.12 nM for hCA II, 3.72-34.58 nM for AChE, 5.50-32.36 nM for BChE, and 94.72-364.51 nM for alpha-glycosidase, respectively. CA isoenzymes play a crucial roles including acid-base balance homeostasis by excreting and secreting protons (H+) due to the CO2 hydration, HCO3- reabsorption mechanisms, and renal NH4+ output. Also, the molecular modeling is an implementation for estimation of the binding proximity of symmetrical imidazolinium chloride salts bearing secondary wingtip groups and their inhibition mechanisms and kinetics in atomic levels at the catalytic domains. (C) 2018 Elsevier B.V. All rights reserved. en_US
dc.language.iso eng en_US
dc.publisher Journal Of Molecular Structure en_US
dc.relation.isversionof 10.1016/j.molstruc.2018.11.038 en_US
dc.rights info:eu-repo/semantics/restrictedAccess en_US
dc.subject Carbonic anhydrase en_US
dc.subject Butyrylcholinesterase en_US
dc.subject Acetylcholinesterase en_US
dc.subject alpha-Glycosidase en_US
dc.subject Molecular modeling en_US
dc.title Imidazolinium chloride salts bearing wingtip groups: Synthesis, molecular docking and metabolic enzymes inhibition en_US
dc.type article en_US
dc.relation.journal Journal Of Molecular Structure en_US
dc.contributor.department Bartın Üniversitesi, Fen Fakültesi, Biyoteknoloji Bölümü en_US
dc.identifier.volume 1179 en_US
dc.identifier.startpage 709 en_US
dc.identifier.endpage 718 en_US


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