Synthesis, characterization and inhibitor properties of benzimidazolium salts bearing 4-(methylsulfonyl)benzyl side arms

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dc.authoridGÜZEL, Abdussamat/0000-0001-7810-4510
dc.authoridTASKIN TOK, Tugba/0000-0002-0064-8400
dc.authoridAygün, Muhittin/0000-0001-9670-9062
dc.authoridAktaş, Aydın/0000-0001-8496-6782
dc.authoridKOLAC, TURGAY/0000-0002-8462-2493
dc.authorwosidGÜZEL, Abdussamat/GXG-4734-2022
dc.authorwosidTASKIN TOK, Tugba/A-8885-2016
dc.authorwosidAygün, Muhittin/P-3605-2019
dc.authorwosidGUZEL, ABDUSSAMAT/AAI-1866-2019
dc.authorwosidAktaş, Aydın/J-6194-2019
dc.contributor.authorGuzel, Abdussamat
dc.contributor.authorNoma, Samir Abbas Ali
dc.contributor.authorSen, Betul
dc.contributor.authorKazanci, Ali
dc.contributor.authorTaskin-Tok, Tugba
dc.contributor.authorKolac, Turgay
dc.contributor.authorAktas, Aydin
dc.date.accessioned2024-08-04T20:53:05Z
dc.date.available2024-08-04T20:53:05Z
dc.date.issued2023
dc.departmentİnönü Üniversitesien_US
dc.description.abstractHerein, a series of N-heterocyclic carbene (NHC) precursors bearing sulfonyl moieties was prepared. 1-(4-(methylsulfonyl)benzyl)-3-alkylbenzimidazolium chloride salts were synthesized with the reaction of 1-alkylbenzimidazoles with 4-(methylsulfonyl)benzyl chloride. These compounds were characterized by using 1 H NMR, 13 C NMR, FT-IR spectroscopy and elemental analysis techniques. Molecular and crystal structures of compounds 2e and 2j were determined by using the single-crystal X-ray diffraction method. Furthermore, enzyme inhibitory properties of benzimidazolium salt were tested against xanthine oxidase (XO) and acetylcholinesterase (AChE), then determined the IC50 value range of XO were determined from 0.218 to 1.927 mu M, while the IC50 for AChE were determined from 1.328 to 5.22. Docking applications were used by using AutoDock4 in order to define the binding pose of the selected compounds, ( 2c, 2d and 2g ) and also to visualize the correlation of the generated optimal complexes. It is found that the compound 2g has good binding affinity (-11.24 kcal/mol) against AChE, on the other side, compound 2c shows the lowest binding energy (-8.32 kcal/mol) for the XO target. These findings and the defined compounds could be as potential agents to develop effective medicine for AChE and XO in the future.(c) 2022 Elsevier B.V. All rights reserved.en_US
dc.description.sponsorshipInonu University Research Fund [FOA-2020-2240, FDK-2022-2950]; Dokuz Eyluel University (University Research Grant) [2010.KB.FEN.13]en_US
dc.description.sponsorshipThis study was financially supported by Inonu University Research Fund (Project Code: FOA-2020-2240 and FDK-2022-2950). Dokuz Eyluel University for the use of the Oxford Rigaku Xcalibur Eos Diffractometer (purchased under University Research Grant No: 2010.KB.FEN.13) is also greatly acknowledged.en_US
dc.identifier.doi10.1016/j.molstruc.2022.134320
dc.identifier.issn0022-2860
dc.identifier.issn1872-8014
dc.identifier.scopus2-s2.0-85140458329en_US
dc.identifier.scopusqualityQ2en_US
dc.identifier.urihttps://doi.org/10.1016/j.molstruc.2022.134320
dc.identifier.urihttps://hdl.handle.net/11616/100960
dc.identifier.volume1273en_US
dc.identifier.wosWOS:000904967000003en_US
dc.identifier.wosqualityQ2en_US
dc.indekslendigikaynakWeb of Scienceen_US
dc.indekslendigikaynakScopusen_US
dc.language.isoenen_US
dc.publisherElsevieren_US
dc.relation.ispartofJournal of Molecular Structureen_US
dc.relation.publicationcategoryMakale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanıen_US
dc.rightsinfo:eu-repo/semantics/closedAccessen_US
dc.subjectAcetylcholinesteraseen_US
dc.subjectBenzimidazolium salten_US
dc.subjectMolecular dockingen_US
dc.subjectSulfonylen_US
dc.subjectSingle -crystalen_US
dc.subjectXanthine oxidaseen_US
dc.titleSynthesis, characterization and inhibitor properties of benzimidazolium salts bearing 4-(methylsulfonyl)benzyl side armsen_US
dc.typeArticleen_US

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