Some bis (3-(4-nitrophenyl)acrylamide derivatives: Synthesis, characterization, DFT, antioxidant, antimicrobial properties, molecular docking and molecular dynamics simulation studies

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dc.authoridCAKMAK, Sukriye/0000-0002-2221-0098
dc.authoridErdogan, Taner/0000-0001-7294-0331
dc.contributor.authorCakmak, Sukriye
dc.contributor.authorErdogan, Taner
dc.date.accessioned2025-03-23T19:25:34Z
dc.date.available2025-03-23T19:25:34Z
dc.date.issued2023
dc.departmentSinop Üniversitesi
dc.description.abstractAlzheimer's disease, which is a progressive neurologic disorder, is the most common form of dementia. Although there are various treatment options for Alzheimer's disease, there is no definite treatment for this disease yet. In this study it was aimed to investigate the treatment potentials of three bis(3-(4-nitrophenyl)acrylamide) derivatives, two of which are known and one is new, for Alzheimer's disease. The study consists of three parts; in the first part of the study, synthesis and characterization studies of the investigated compounds were carried out. In the characterization of the compounds, IR, 1H-NMR, 13C-NMR, LC-MS and elemental analysis techniques were used. In the second part of the study, the compounds were investigated computationally with the assistance of various computational techniques including density functional theory (DFT) calculations, molecular docking and molecular dynamics simulations. In this part, binding free energy calculations were also performed on the investigated compounds. Results of computational studies showed that synthesized compounds interacted with AChE effectively and can be promising structures as AChE inhibitors. In the last part of the study, antioxidant and antimicrobial properties of the compounds were investigated. Antioxidant activities were determined by DPPH and ABTS+ radical scavenging methods. According to the DPPH test, the most active compound was found to be 2, while the most active compound was found to be 3 according to the ABTS+ test, showing that these methods for antioxidant assay were not significantly correlated with each other. On the other hand, the results of the antimicrobial activity tests showed that compound 3 was the most active compound, which exhibited both antioxidant and antimicrobial activity.
dc.identifier.doi10.56042/ijbb.v60i3.63521
dc.identifier.endpage223
dc.identifier.issn0301-1208
dc.identifier.issn0975-0959
dc.identifier.issue3
dc.identifier.scopus2-s2.0-85158950792
dc.identifier.scopusqualityQ3
dc.identifier.startpage209
dc.identifier.urihttps://doi.org/10.56042/ijbb.v60i3.63521
dc.identifier.urihttps://hdl.handle.net/11486/4503
dc.identifier.volume60
dc.identifier.wosWOS:000944193700005
dc.identifier.wosqualityQ4
dc.indekslendigikaynakWeb of Science
dc.indekslendigikaynakScopus
dc.language.isoen
dc.publisherNatl Inst Science Communication-Niscair
dc.relation.ispartofIndian Journal of Biochemistry & Biophysics
dc.relation.publicationcategoryMakale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanı
dc.rightsinfo:eu-repo/semantics/openAccess
dc.snmzKA_WOS_20250323
dc.subjectAcetylcholinesterase
dc.subjectAChE
dc.subjectBinding free energy
dc.subjectMM-PBSA
dc.subjectSpectroscopic elucidation
dc.titleSome bis (3-(4-nitrophenyl)acrylamide derivatives: Synthesis, characterization, DFT, antioxidant, antimicrobial properties, molecular docking and molecular dynamics simulation studies
dc.typeArticle

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