Record Details

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

NOPR - NISCAIR Online Periodicals Repository

View Archive Info
 
 
Field Value
 
Title Some bis (3-(4-nitrophenyl)acrylamide derivatives: Synthesis, characterization, DFT, antioxidant, antimicrobial properties, molecular docking and molecular dynamics simulation studies
 
Creator Çakmak, Şükriye
Erdoğan, Taner
 
Subject Acetylcholinesterase
AChE
Binding free energy
MM-PBSA
Spectroscopic elucidation
 
Description 209-223
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.
 
Date 2023-03-02T06:41:27Z
2023-03-02T06:41:27Z
2023-03
 
Type Article
 
Identifier 0975-0959 (Online); 0301-1208 (Print)
http://nopr.niscpr.res.in/handle/123456789/61469
https://doi.org/10.56042/ijbb.v60i3.63521
 
Language en
 
Publisher NIScPR-CSIR, India
 
Source IJBB Vol.60(03) [March 2023]