Computational investigation of m-acetamide and 3MPAEA: Characterization, toxicity, and molecular docking and dynamic analyses

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dc.contributor.authorCankaya, Nevin
dc.contributor.authorKebiroglu, Mehmet Hanifi
dc.contributor.authorAzarkan, Serap Yalcin
dc.date.accessioned2026-06-19T06:39:33Z
dc.date.available2026-06-19T06:39:33Z
dc.date.issued2025
dc.departmentMalatya Turgut Özal Üniversitesi
dc.description.abstractIn this study, 2-(3-methoxyphenylamino)-2-oxoethyl acrylate (3MPAEA) molecule was synthesized in two steps. In the first step, 2-chloro-N-(3-methoxyphenyl)acetamide (m-acetamide) was obtained. Density functional theory (DFT) calculations were performed to obtain information about the electronic and structural properties of the synthesized molecules. The Raman Spectrum and UV-Visible analysis were calculated using the Gaussian package program. Additionally, Natural Bond Orbital (NBO) Analysis, Electron Localization Function (ELF), Electrostatic Potential Map (ESP), Average Local Ionization Energy (ALIE), and the toxicological properties of the molecules were examined. Simultaneously, molecular docking and dynamic analyses were conducted to investigate the interaction of m-acetamide and 3MPAEA with proteins involved in nuclear receptor signaling pathways, stress response pathways, molecular initiating events, and metabolism, as identified in the protox analysis. The findings aligned with the protox analysis results. The results obtained provide new insights into the electronic and toxicological properties of these molecules.
dc.identifier.doi10.1080/01480545.2025.2496358
dc.identifier.endpage958
dc.identifier.issn0148-0545
dc.identifier.issn1525-6014
dc.identifier.issue5
dc.identifier.orcid0000-0002-6079-4987
dc.identifier.orcid0000-0002-6764-3364
dc.identifier.pmid40293256
dc.identifier.scopus2-s2.0-105003887506
dc.identifier.scopusqualityQ1
dc.identifier.startpage943
dc.identifier.urihttps://doi.org/10.1080/01480545.2025.2496358
dc.identifier.urihttps://hdl.handle.net/20.500.12899/5662
dc.identifier.volume48
dc.identifier.wosWOS:001477894300001
dc.identifier.wosqualityQ3
dc.indekslendigikaynakWeb of Science
dc.indekslendigikaynakScopus
dc.indekslendigikaynakPubMed
dc.language.isoen
dc.publisherTaylor & Francis Ltd
dc.relation.ispartofDrug and Chemical Toxicology
dc.relation.publicationcategoryMakale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanı
dc.rightsinfo:eu-repo/semantics/closedAccess
dc.snmzKA_WOS_20260612
dc.subjectDft
dc.subjectNbo
dc.subjectEsp
dc.subjectAlie
dc.subjectIn Silico Toxicology
dc.subjectMolecular Docking
dc.subjectMolecular Dynamic
dc.titleComputational investigation of m-acetamide and 3MPAEA: Characterization, toxicity, and molecular docking and dynamic analyses
dc.typeArticle

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