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

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dc.authoridBoga, Mehmet/0000-0003-4163-9962
dc.contributor.authorYıldız, Minhal
dc.contributor.authorBingül, Murat
dc.contributor.authorZorlu, Yunus
dc.contributor.authorSağlam, Mehmet F.
dc.contributor.authorBoğa, Mehmet
dc.contributor.authorTemel, Mutesir
dc.contributor.authorŞengül, İbrahim F.
dc.contributor.authorKandemir, Hakan
dc.date.accessioned2023-04-20T08:02:23Z
dc.date.available2023-04-20T08:02:23Z
dc.date.issued2022
dc.departmentFakülteler, Fen Edebiyat Fakültesi, Kimya Bölümü
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.
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/20.500.11776/10883
dc.identifier.volume120
dc.identifier.wosWOS:000820335400005
dc.identifier.wosqualityQ1
dc.indekslendigikaynakWeb of Science
dc.indekslendigikaynakScopus
dc.indekslendigikaynakPubMed
dc.institutionauthorYıldız, Minhal
dc.institutionauthorKandemir, Hakan
dc.language.isoen
dc.publisherAcademic Press Inc Elsevier Science
dc.relation.ispartofBioorganic Chemistry
dc.relation.publicationcategoryMakale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanıen_US
dc.rightsinfo:eu-repo/semantics/closedAccess
dc.subjectDimethoxyindoles
dc.subjectThiosemicarbazones
dc.subjectAntioxidant
dc.subjectCholinesterase Inhibitor
dc.subjectMolecular Modelling
dc.subjectAlzheimers-Disease
dc.subjectAntioxidant Activities
dc.subjectAcetylcholinesterase
dc.subjectInhibitors
dc.subjectComplex
dc.subjectBinding
dc.subjectDerivatives
dc.subjectMelatonin
dc.subjectForce
dc.subjectRos
dc.titleDimethoxyindoles based thiosemicarbazones as multi-target agents; synthesis, crystal interactions, biological activity and molecular modeling
dc.typeArticle

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