The anticholinesterase perspective of dimethoxyindole based benzenesulfonamides: Synthesis, biological investigation and molecular docking applications

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dc.authorid0000-0002-3909-0694en_US
dc.authorid0000-0002-9528-6122en_US
dc.authorid0000-0003-4163-9962en_US
dc.authorid0000-0003-4506-5265en_US
dc.authorid0000-0002-8325-8116en_US
dc.contributor.authorBingül, Murat
dc.contributor.authorErcan, Selami
dc.contributor.authorBoǧa, Mehmet
dc.contributor.authorArslan, Zehra
dc.contributor.authorTuneğ, Muhammed
dc.contributor.authorAkocak, Süleyman
dc.contributor.authorBingül, Alev Arslantürk
dc.contributor.authorŞengül, İbrahim Fazıl
dc.contributor.authorŞahin, Hasan
dc.date.accessioned2024-11-07T13:03:13Z
dc.date.available2024-11-07T13:03:13Z
dc.date.issued2024en_US
dc.departmentDicle Üniversitesi, Eczacılık Fakültesi, Temel Eczacılık Bilimleri Bölümüen_US
dc.description.abstractDue to the well-known biological potential of benzenesulfonamides for the inhibition of specific enzymes, here in, we propose to investigate anticholinesterase efficiencies of five newly synthesized benzenesulfonamides incorporating dimethoxyindole tails. The targeted compounds were synthesized through the C7 position of the methyl 4,6-dimethoxy-1H-indole-2-carboxylate via Schiff-base reaction. The biological study was directed to identify the acetylcholinesterase (ACh) and butyrylcholinesterase (BCh) enzyme inhibitions. The molecular docking studies were also carried out to determine the possible poses of ligands 8 a–e in binding sites of enzymes and ligand-residue interactions. Molecular dynamics simulations, RMSD and RMSF plots, hydrogen bond analysis, per-residue energy decomposition and MM-PB(GB)/SA calculations were carried out investigate the potentials of the compounds towards the designated enzymes. It is important to note that all the synthesized compounds were found to be selective towards the BChE inhibition with a range of efficiencies. In addition to that the compound 8 a exhibited more potency than the standard Galanthamine with the value of 87.75 % for the same enzyme. The results could be valuable for the determination of new targets which are highly selective for BChE inhibition. The formation of hydrogen bonds and hydrophobic interactions with the residues located on the compounds were responsible for the binding free energy scores. The stability of all the compounds proved by molecular dynamics simulations were also promising for the further directions of the study.en_US
dc.description.sponsorshipScientific Research Funding Agency of Dicle University ECZACILIK.21.003en_US
dc.identifier.citationBingül, M., Ercan, S., Boğa, M., Arslan, Z., Tuneğ, M., Akocak, S. ve diğerleri. (2024). The anticholinesterase perspective of dimethoxyindole based benzenesulfonamides: Synthesis, biological investigation and molecular docking applications. ChemistrySelect, 9(35), 1-18.en_US
dc.identifier.endpage18en_US
dc.identifier.issn2365-6549
dc.identifier.issue35en_US
dc.identifier.scopus2-s2.0-85204606273
dc.identifier.scopusqualityQ3
dc.identifier.startpage1en_US
dc.identifier.urihttps://chemistry-europe.onlinelibrary.wiley.com/doi/10.1002/slct.202400895
dc.identifier.urihttps://hdl.handle.net/11468/28928
dc.identifier.volume9en_US
dc.identifier.wosWOS:001313080200001
dc.identifier.wosqualityQ3
dc.indekslendigikaynakWeb of Science
dc.indekslendigikaynakScopus
dc.institutionauthorBingül, Murat
dc.institutionauthorBoǧa, Mehmet
dc.institutionauthorArslan, Zehra
dc.institutionauthorTuneğ, Muhammed
dc.institutionauthorBingül, Alev Arslantürk
dc.institutionauthorŞahin, Hasan
dc.language.isoenen_US
dc.publisherJohn Wiley and Sons Inc.en_US
dc.relation.ispartofChemistrySelec
dc.relation.isversionof10.1002/slct.202400895en_US
dc.relation.publicationcategoryMakale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanıen_US
dc.rightsinfo:eu-repo/semantics/closedAccessen_US
dc.subjectAnticholinesteraseen_US
dc.subjectBChE selectivityen_US
dc.subjectDimethoxyindoleen_US
dc.subjectMolecular dynamicsen_US
dc.subjectSulfonamidesen_US
dc.titleThe anticholinesterase perspective of dimethoxyindole based benzenesulfonamides: Synthesis, biological investigation and molecular docking applicationsen_US
dc.titleThe anticholinesterase perspective of dimethoxyindole based benzenesulfonamides: Synthesis, biological investigation and molecular docking applications
dc.typeArticleen_US

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