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1-(3-Methylthiophene-2-yl)-N-(3,4,5-trimethoxyphenyl)­methanimine: Synthesis, Spectroscopic Characterization, Antileishmanial Activity, and DFT and In Silico Studies

dc.contributor.authorEvecen, M.
dc.contributor.authorÇelik, F.
dc.contributor.authorGüler, H.İ.
dc.contributor.authorDirekel, Ş.
dc.contributor.authorÜnver, Y.
dc.date.accessioned2025-03-28T07:05:16Z
dc.date.available2025-03-28T07:05:16Z
dc.date.issued2024
dc.identifier.issn10704280
dc.identifier.urihttps://hdl.handle.net/20.500.12450/4365
dc.description.abstractAbstract: 1-(3-Methylthiophen-2-yl)-N-(3,4,5-trimethoxyphenyl)methanimine (1, MTM) was synthesized from 3-methylthiophene-2-carbaldehyde and 3,4,5-trimethoxyaniline and characterized by FTIR and 1H and 13C NMR spectra. The geometric structure of the title compound was optimized, and its electronic (FMO, NLO, MEP, NBO), spectroscopic (NMR, IR, UV), and thermodynamic properties were calculated by quantum chemicial methods. The calculated and experimental geometric parameters were compared with each other. Compound 1 was tested for leishmanicidal activity against Leishmania infantum by the broth microdilution method and was found to be efficient against Leishmania infantum promastigotes in the concentration range studied. Possible interactions responsible for the antileishmanial activity were determined by molecular docking analysis against trypanothione reductase (TRe). The docking results demonstrated high inhibition constant of the title compound and supported its antileishmanial activity. © Pleiades Publishing, Ltd. 2024.en_US
dc.description.sponsorshipTürkiye Bilimsel ve Teknolojik Araştırma Kurumu, TÜBİTAKen_US
dc.language.isoengen_US
dc.publisherPleiades Publishingen_US
dc.relation.ispartofRussian Journal of Organic Chemistryen_US
dc.rightsinfo:eu-repo/semantics/closedAccessen_US
dc.subject3,4,5-trimethoxybenzeneen_US
dc.subjectantileishmanial activityen_US
dc.subjectIR and NMR spectroscopyen_US
dc.subjectmolecular dockingen_US
dc.subjectthiopheneen_US
dc.title1-(3-Methylthiophene-2-yl)-N-(3,4,5-trimethoxyphenyl)­methanimine: Synthesis, Spectroscopic Characterization, Antileishmanial Activity, and DFT and In Silico Studiesen_US
dc.typearticleen_US
dc.departmentAmasya Üniversitesien_US
dc.identifier.volume60en_US
dc.identifier.issue9en_US
dc.identifier.startpage1799en_US
dc.identifier.endpage1809en_US
dc.relation.publicationcategoryMakale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanıen_US
dc.identifier.scopus2-s2.0-85208710796en_US
dc.identifier.doi10.1134/S1070428024090240
dc.department-tempEvecen M., Department of Physics, Faculty of Arts and Sciences, Amasya University, Amasya, 05100, Turkey; Çelik F., Department of Chemistry, Faculty of Sciences, Karadeniz Technical University, Trabzon, 61080, Turkey; Güler H.İ., Department of Molecular Biology and Genetics, Faculty of Science, Karadeniz Technical University, Trabzon, 61080, Turkey; Direkel Ş., Espiye Vocational School, Giresun University, Giresun, Espiye, 26800, Turkey; Ünver Y., Department of Chemistry, Faculty of Sciences, Karadeniz Technical University, Trabzon, 61080, Turkeyen_US
dc.snmzKA_Scopus_20250328
dc.indekslendigikaynakScopusen_US


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