Synthesis of 1,3-Disubtitituted Tetrahydropyrimidinium Salts and Determination of Their Biological Properties and Molecular Docking

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dc.authoridGulcin, ilhami/0000-0001-5993-1668
dc.authoridDemir, Yeliz/0000-0003-3216-1098
dc.contributor.authorKaraca, Emine Ozge
dc.contributor.authorGurbuz, Nevin
dc.contributor.authorDemir, Yeliz
dc.contributor.authorTuzun, Burak
dc.contributor.authorOzdemir, Ismail
dc.contributor.authorGulcin, Ilhami
dc.date.accessioned2024-10-26T18:09:14Z
dc.date.available2024-10-26T18:09:14Z
dc.date.issued2024
dc.departmentSivas Cumhuriyet Üniversitesi
dc.description.abstractSeveral of 3,4,5,6-tetrahydropyrimidinium salts with 1-methyl functionalization are produced. By using techniques for 1H-NMR, 13C-NMR, and IR spectroscopy, all compounds were investigated. Additionally, these compounds' abilities to block enzymes were looked into. They had a highly effective inhibitory effect on the isoenzymes of carbonic anhydrases I and II, butyrylcholinesterase (BChE), and acetylcholinesterase (AChE). Ki values were found in the range of 57.43 +/- 7.09-170.09 +/- 50.91 nM for AChE, 7.19 +/- 0.42-69.08 +/- 2.44 nM for BChE, and 46.48 +/- 5.74-203.38 +/- 46.15 nM for hCA I, and 30.19 +/- 4.03-171.96 +/- 30.27 nM for hCA II. As a result, 1,3-disubtitituted tetrahydroprimidinium salts exhibited potent inhibition profiles toward indicated metabolic enzymes. One of the most important methods for designing and creating novel, potent medications to treat Alzheimer's disease (AD) worldwide is the synthesis and discovery of new AChE and BChE inhibitors. The activities of synthesized 3,4,5,6-tetrahydropyrimidinium salts were compared against various proteins that are crystal structure of AChE (PDB ID: 4 M0E), crystal structure of BChE (PDB ID: 5NN0), crystal structure of hCA I (PDB ID: 2CAB), and crystal structure of hCA II (PDB ID: 3DC3), and then the drug properties of these molecules were examined. In this study, we have designed and synthesized a series of 1,3-disubtitituted tetrahydropyrimidinium salts were synthesized and characterized by IR and NMR spectra. These compounds were evaluated against the AChE, BChE, hCA I and hCA II enzymes. These compounds showed good enzyme inhibition profiles. The activities of the investigated 1,3-disubstituted tetrahydropyrimidinium salts were compared to the theoretical calculations results using molecular docking. image
dc.description.sponsorshipInonu University Research Fund; Scientific Research Project Fund of Sivas Cumhuriyet University (CUBAP) [IUE-BAP:FBG-2021-2562]; [RGD-020]
dc.description.sponsorshipThis study was supported by Inonu University Research Fund (IUE-BAP:FBG-2021-2562) and by the Scientific Research Project Fund of Sivas Cumhuriyet University (CUBAP) under the project number RGD-020.
dc.identifier.doi10.1002/slct.202304440
dc.identifier.issn2365-6549
dc.identifier.issue19
dc.identifier.scopus2-s2.0-85193268082
dc.identifier.scopusqualityQ2
dc.identifier.urihttps://doi.org/10.1002/slct.202304440
dc.identifier.urihttps://hdl.handle.net/20.500.12418/30007
dc.identifier.volume9
dc.identifier.wosWOS:001223511100001
dc.identifier.wosqualityN/A
dc.indekslendigikaynakWeb of Science
dc.indekslendigikaynakScopus
dc.language.isoen
dc.publisherWiley-V C H Verlag Gmbh
dc.relation.ispartofChemistryselect
dc.relation.publicationcategoryMakale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanı
dc.rightsinfo:eu-repo/semantics/closedAccess
dc.subjectEnzyme inhibition
dc.subjectTetrahydroprimidinium salts
dc.subjectCarbonic anhydrase
dc.subjectButyrylcholinesterase
dc.subjectand Acetylcholinesterase
dc.titleSynthesis of 1,3-Disubtitituted Tetrahydropyrimidinium Salts and Determination of Their Biological Properties and Molecular Docking
dc.typeArticle

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