Organohalogen chalcones: design, synthesis, ADMET prediction, molecular dynamics study and inhibition effect on acetylcholinesterase and carbonic anhydrase

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dc.authoridDemir, Yeliz/0000-0003-3216-1098
dc.authoridaydin, busra ozturk/0000-0002-0045-5254
dc.authorwosidDemir, Yeliz/ABI-5719-2020
dc.authorwosidaydin, busra ozturk/GVS-9182-2022
dc.contributor.authorAydin, Busra Ozturk
dc.contributor.authorAnil, Derya Aktas
dc.contributor.authorDemir, Yeliz
dc.contributor.authorAlagoz, Mehmet Abdullah
dc.date.accessioned2024-08-04T20:54:58Z
dc.date.available2024-08-04T20:54:58Z
dc.date.issued2024
dc.departmentİnönü Üniversitesien_US
dc.description.abstractIn an effort to discover potential acetylcholinesterase (AChE) and carbonic anhydrase (CA) inhibitors, a novel series of organohalogen chalcone derivatives (12-20, 23-30) was synthesized, and their chemical structures were characterized by spectral analysis. They showed a highly potent inhibition effect on AChE and hCAs (Ki values range from 5.07 +/- 0.062 to 65.53 +/- 4.36 nM for AChE, 13.54 +/- 2.55 to 94.11 +/- 10.39 nM for hCA I, and 5.21 +/- 0.54 to 57.44 +/- 3.12 nM for hCA II). In addition, the chalcone derivatives with the highest inhibitor score docked into the active site of the indicated metabolic enzyme receptors, and their absorption, metabolism, and toxic properties were evaluated according to ADMET's estimation.Compounds 16 and 19 exhibited the highest inhibition score, emerged as lead compounds, and inspired the development of more potent compounds.en_US
dc.identifier.doi10.1007/s11030-023-10774-9
dc.identifier.issn1381-1991
dc.identifier.issn1573-501X
dc.identifier.pmid38170420en_US
dc.identifier.scopus2-s2.0-85181242431en_US
dc.identifier.scopusqualityQ2en_US
dc.identifier.urihttps://doi.org/10.1007/s11030-023-10774-9
dc.identifier.urihttps://hdl.handle.net/11616/101750
dc.identifier.wosWOS:001135572800001en_US
dc.identifier.wosqualityN/Aen_US
dc.indekslendigikaynakWeb of Scienceen_US
dc.indekslendigikaynakScopusen_US
dc.indekslendigikaynakPubMeden_US
dc.language.isoenen_US
dc.publisherSpringeren_US
dc.relation.ispartofMolecular Diversityen_US
dc.relation.publicationcategoryMakale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanıen_US
dc.rightsinfo:eu-repo/semantics/closedAccessen_US
dc.subjectOrganohalogen chalconeen_US
dc.subjectAcetylcholinesteraseen_US
dc.subjectCarbonic anhydraseen_US
dc.subjectADMETen_US
dc.titleOrganohalogen chalcones: design, synthesis, ADMET prediction, molecular dynamics study and inhibition effect on acetylcholinesterase and carbonic anhydraseen_US
dc.typeArticleen_US

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