Dimethoxyindoles based thiosemicarbazones as multi-target agents; synthesis, crystal interactions, biological activity and molecular modeling

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dc.contributor.authorYildiz, Minhal
dc.contributor.authorBingul, Murat
dc.contributor.authorZorlu, Yunus
dc.contributor.authorSaglam, Mehmet F.
dc.contributor.authorBoga, Mehmet
dc.contributor.authorTemel, Mutesir
dc.contributor.authorKoca, Mehmet Serdar
dc.date.accessioned2024-04-24T16:10:55Z
dc.date.available2024-04-24T16:10:55Z
dc.date.issued2022
dc.departmentDicle Üniversitesien_US
dc.description.abstractAlzheimer's disease (AD) is known as one of the most devastating neurodegenerative disease diagnosed for the old-aged people and cholinesterase inhibitors (ChEI) can be used as an effective palliative treatment for AD. A range of novel monomeric and dimeric indole based thiosemicarbazone derivatives 17-28 was synthesized in order to target cholinesterases (ChE). Biological importance of the targeted compounds 17-28 was investigated by employing the acetylcholinesterase (AChE) and butyrylcholinesterase (BChE) enzymes along with three different antioxidant property determination assays, namely DPPH free radical scavenging, ABTS cationic radical decolarization, and CUPRAC cupric reducing antioxidant capacity. The compounds 18 and 19 displayed the best inhibitor activity against BChE with IC50 values of 7.42 and 1.95 mu M, respectively. The antioxidant potentials were found to be moderate for DPPH and ABTS assays and the compounds 28 and 18 were the most potent candidates for both antioxidant assays. Cupric reducing capacity was the most promising assay and the compounds 25, 26 and 28 provided better inhibition values than all the standards. Further binding mode and affinity studies performed by molecular docking and molecular dynamics simulations. Accordingly, the compound 19 is the most plausible candidate that can compete with galantamine (GNT), a common pharmaceutics targeting both cholinesterase enzymes.en_US
dc.identifier.doi10.1016/j.bioorg.2022.105647
dc.identifier.issn0045-2068
dc.identifier.issn1090-2120
dc.identifier.pmid35121556
dc.identifier.scopus2-s2.0-85123762285
dc.identifier.scopusqualityQ1
dc.identifier.urihttps://doi.org/10.1016/j.bioorg.2022.105647
dc.identifier.urihttps://hdl.handle.net/11468/15184
dc.identifier.volume120en_US
dc.identifier.wosWOS:000820335400005
dc.identifier.wosqualityQ1
dc.indekslendigikaynakWeb of Science
dc.indekslendigikaynakScopus
dc.indekslendigikaynakPubMed
dc.language.isoenen_US
dc.publisherAcademic Press Inc Elsevier Scienceen_US
dc.relation.ispartofBioorganic Chemistry
dc.relation.publicationcategoryMakale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanıen_US
dc.rightsinfo:eu-repo/semantics/closedAccessen_US
dc.subjectDimethoxyindolesen_US
dc.subjectThiosemicarbazonesen_US
dc.subjectAntioxidanten_US
dc.subjectCholinesterase Inhibitoren_US
dc.subjectMolecular Modellingen_US
dc.titleDimethoxyindoles based thiosemicarbazones as multi-target agents; synthesis, crystal interactions, biological activity and molecular modelingen_US
dc.titleDimethoxyindoles based thiosemicarbazones as multi-target agents; synthesis, crystal interactions, biological activity and molecular modeling
dc.typeArticleen_US

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