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

Çakmak, Şükriye ; Erdoğan, Taner


Alzheimer'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.


Acetylcholinesterase; AChE; Binding free energy; MM-PBSA; Spectroscopic elucidation

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