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.contributor.authorÇakmak, ?ükriyeen_US
dc.contributor.authorErdo?an, Taneren_US
dc.date.accessioned2023-08-09T06:03:09Z
dc.date.available2023-08-09T06:03:09Z
dc.date.issued2023-03
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.en_US
dc.identifier.affiliationsDepartment of Medical Services and Techniques, Vocational School of Health Services, Sinop University, Sinop, Turkeyen_US
dc.identifier.affiliationsDepartment of Chemistry and Chemical Processing Technologies, Kocaeli Vocational School, Kocaeli University, Kocaeli, Turkeyen_US
dc.identifier.citationÇakmak ?ükriye, Erdo?an Taner. Some bis (3-(4-nitrophenyl)acrylamide derivatives: Synthesis, characterization, DFT, antioxidant, antimicrobial properties, molecular docking and molecular dynamics simulation studies. Indian Journal of Biochemistry & Biophysics. 2023 Mar; 60(3): 209-223en_US
dc.identifier.issn0019-5189
dc.identifier.issn0975-1009
dc.identifier.placeIndiaen_US
dc.identifier.urihttps://imsear.searo.who.int/handle/123456789/221632
dc.languageenen_US
dc.publisherCSIR-NIScPRen_US
dc.relation.issuenumber3en_US
dc.relation.volume60en_US
dc.source.urihttps://doi.org/10.56042/ijbb.v60i3.63521en_US
dc.subjectAcetylcholinesteraseen_US
dc.subjectAChEen_US
dc.subjectBinding free energyen_US
dc.subjectMM-PBSAen_US
dc.subjectSpectroscopic elucidationen_US
dc.titleSome bis (3-(4-nitrophenyl)acrylamide derivatives: Synthesis, characterization, DFT, antioxidant, antimicrobial properties, molecular docking and molecular dynamics simulation studiesen_US
dc.typeJournal Articleen_US
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