Antioxidant and anticholinesterase potentials of novel 4,6-dimethoxyindole based unsymmetrical azines: Synthesis, molecular modeling, in silico ADME prediction and biological evaluations

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dc.authorid0000-0002-3909-0694en_US
dc.authorid0000-0002-9528-6122en_US
dc.authorid0000-0003-4163-9962en_US
dc.authorid0000-0003-0744-0968en_US
dc.contributor.authorBingül, Murat
dc.contributor.authorErcan, Selami
dc.contributor.authorBoğa, Mehmet
dc.contributor.authorBingül, Alev Arslantürk
dc.date.accessioned2023-10-05T12:58:35Z
dc.date.available2023-10-05T12:58:35Z
dc.date.issued2023en_US
dc.departmentDicle Üniversitesi, Eczacılık Fakültesi, Temel Eczacılık Bilimleri Bölümüen_US
dc.description.abstractChemically and biologically important -C = N-N = C- diimine linkage was used to build unsymmetrical azine systems with indole heterocyclic backbone and substituted aromatic carbaldehydes. Ten novel compounds 7a-j were synthesized by the Schiff base reaction of 4,6-dimethoxyindole-7-hydrazone 5 and a range of substituted carbaldehydes 6a-j with high yields and purities. The biological study was directed to identify the antioxidant potentials due to the expected electronic delocalization capability of designated linkage which is important for possible hydrogen or electron donation. The three different assays, namely DPPH free radical scavenging, ABTS cationic radical decolarization and CUPRAC (cupric reducing antioxidant capacity) were employed to detect the antioxidant properties. The antioxidant potentials were found to be moderate for ABTS and CUPRAC assays and the compound 7j was the most potent candidate for all the antioxidant assays. More importantly, the anticholinesterase properties were investigated by acetylcholinesterase (ACh) and butyrylcholinesterase (BCh) enzyme inhibition assays. The molecular docking studies were also carried out to determine the possible poses of ligands 7a-j in binding sites of enzymes and ligand-residue interactions. The synthesized compounds were found to be more effective for the anticholinesterase activity with three promising candidates 7d, 7h and 7j in the case of BChE inhibitions. The compound 7h was determined as the best candidate with the comparable IC50 values for AChE and better inhibition potency for BChE with 7j. A range of hydrophobic and hydrophilic interactions were detected for the designated compound 7h and 7j through different amino acid residues and the computational results were found to be compatible with the biological counterparts.en_US
dc.identifier.citationBingül, M., Ercan, S., Boğa, M. ve Bingül, A. A. (2023). Antioxidant and anticholinesterase potentials of novel 4,6-dimethoxyindole based unsymmetrical azines: Synthesis, molecular modeling, in silico ADME prediction and biological evaluations. Polycyclic Aromatic Compounds, Article in Press.en_US
dc.identifier.doi10.1080/10406638.2023.2193417
dc.identifier.endpage22en_US
dc.identifier.issn1040-6638
dc.identifier.scopus2-s2.0-85151654346
dc.identifier.scopusqualityQ2
dc.identifier.startpage1en_US
dc.identifier.urihttps://www.tandfonline.com/doi/full/10.1080/10406638.2023.2193417
dc.identifier.urihttps://hdl.handle.net/11468/12754
dc.identifier.volumeArticle in Pressen_US
dc.identifier.wosWOS:000962709500001
dc.identifier.wosqualityN/A
dc.indekslendigikaynakWeb of Science
dc.indekslendigikaynakScopus
dc.institutionauthorBingül, Murat
dc.institutionauthorBoğa, Mehmet
dc.institutionauthorBingül, Alev Arslantürk
dc.language.isoenen_US
dc.publisherTaylor and Francis Ltd.en_US
dc.relation.ispartofPolycyclic Aromatic Compounds
dc.relation.publicationcategoryMakale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanıen_US
dc.rightsinfo:eu-repo/semantics/openAccessen_US
dc.subjectADME propertiesen_US
dc.subjectAnticholinesteraseen_US
dc.subjectAntioxidanten_US
dc.subjectIndole azinesen_US
dc.subjectMolecular modelingen_US
dc.titleAntioxidant and anticholinesterase potentials of novel 4,6-dimethoxyindole based unsymmetrical azines: Synthesis, molecular modeling, in silico ADME prediction and biological evaluationsen_US
dc.titleAntioxidant and anticholinesterase potentials of novel 4,6-dimethoxyindole based unsymmetrical azines: Synthesis, molecular modeling, in silico ADME prediction and biological evaluations
dc.typeArticleen_US

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