Exploring enzyme inhibition profiles of novel halogenated chalcone derivatives on some metabolic enzymes: Synthesis, characterization and molecular modeling studies

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dc.authoridAnıl, Derya Aktas/0000-0003-2584-275X
dc.authoridsağlamtaş, rüya/0000-0002-4400-2302
dc.authoridGulcin, ilhami/0000-0001-5993-1668
dc.authoridPOLAT, M. Fatih/0000-0002-2838-163X
dc.authoridalagoz, mehmet abdullah/0000-0001-5190-7196
dc.authoridTarikogullari, Ayse H/0000-0002-3134-2754
dc.authorwosidAnıl, Derya Aktas/GVU-7548-2022
dc.authorwosidsağlamtaş, rüya/ABC-8186-2021
dc.authorwosidGulcin, ilhami/F-1428-2014
dc.authorwosidPOLAT, M. Fatih/AAB-3029-2021
dc.authorwosidalagoz, mehmet abdullah/W-7847-2018
dc.authorwosidTarikogullari, Ayse H/IWD-5182-2023
dc.contributor.authorAnil, Derya Aktas
dc.contributor.authorPolat, M. Fatih
dc.contributor.authorSaglamtas, Ruya
dc.contributor.authorTarikogullari, Ayse H.
dc.contributor.authorAlagoz, M. Abdullah
dc.contributor.authorGulcin, Ilhami
dc.contributor.authorAlgul, Oztekin
dc.date.accessioned2024-08-04T20:52:13Z
dc.date.available2024-08-04T20:52:13Z
dc.date.issued2022
dc.departmentİnönü Üniversitesien_US
dc.description.abstractEnzyme inhibition is a very active area of research in drug design and development. Chalcone derivatives have a broad enzyme inhibitory activity and function as potential molecules in the development of new drugs. In this study, the synthesized novel halogenated chalcones with bromobenzyl and methoxyphenyl moieties were evaluated toward the acetylcholinesterase (AChE) and butyrylcholinesterase (BChE) enzymes and human erythrocyte carbonic anhydrase I (hCA I), and II (hCA II) isoenzymes. They showed highly potent inhibition ability toward AChE with Ki values of 1.83 +/- 0.21-11.19 +/- 0.96 nM and BChE with Ki values of 3.35 +/- 0.91-26.70 +/- 4.26 nM; hCA I with Ki values of 29.41 & PLUSMN; 3.14-57.63 & PLUSMN; 4.95 nM, and hCA II with Ki values of 24.00 & PLUSMN; 5.39-54.74 & PLUSMN; 1.65 nM. Among the tested enzyme inhibitions, compounds 14 and 13 were the most active compounds against AChE and BChE. Docking studies were performed to the most active compounds against AChE, BChE, hCA I and hCA II to propose a binding mode in the active site and molecular dynamics simulations were studied to check the molecular interactions and the stability of the ligands in the active site. The results may contribute to the development of new drugs particularly to treat some global disorders including Alzheimer's disease (AD), glaucoma, and diabetes.en_US
dc.description.sponsorshipErzincan Binali Yildirim University [TSA-2017-495]en_US
dc.description.sponsorshipAcknowledgements We thank to the Erzincan Binali Yildirim University (Grant Number: TSA-2017-495) provide financial support.en_US
dc.identifier.doi10.1016/j.compbiolchem.2022.107748
dc.identifier.issn1476-9271
dc.identifier.issn1476-928X
dc.identifier.pmid35917597en_US
dc.identifier.scopus2-s2.0-85135162131en_US
dc.identifier.scopusqualityQ2en_US
dc.identifier.urihttps://doi.org/10.1016/j.compbiolchem.2022.107748
dc.identifier.urihttps://hdl.handle.net/11616/100813
dc.identifier.volume100en_US
dc.identifier.wosWOS:000863052700006en_US
dc.identifier.wosqualityQ2en_US
dc.indekslendigikaynakWeb of Scienceen_US
dc.indekslendigikaynakScopusen_US
dc.indekslendigikaynakPubMeden_US
dc.language.isoenen_US
dc.publisherElsevier Sci Ltden_US
dc.relation.ispartofComputational Biology and Chemistryen_US
dc.relation.publicationcategoryMakale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanıen_US
dc.rightsinfo:eu-repo/semantics/closedAccessen_US
dc.subjectChalconeen_US
dc.subjectAcetylcholinesteraseen_US
dc.subjectButyrylcholinesteraseen_US
dc.subjectCarbonic anhydraseen_US
dc.subjectEnzyme inhibitionen_US
dc.subjectMolecular dockingen_US
dc.titleExploring enzyme inhibition profiles of novel halogenated chalcone derivatives on some metabolic enzymes: Synthesis, characterization and molecular modeling studiesen_US
dc.typeArticleen_US

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