Synthesis & characterization of heterocyclic disazo - azomethine dyes and investigating their molecular docking & dynamics properties on acetylcholine esterase (AChE), heat shock protein (HSP90α), nicotinamide N-methyl transferase (NNMT) and SARS-CoV-2 (2019-nCoV, COVID-19) main protease (Mpro)

Odabasoglu H. Y., ERDOĞAN T., Karci F.

Journal of Molecular Structure, vol.1252, 2022 (SCI-Expanded) identifier identifier

  • Publication Type: Article / Article
  • Volume: 1252
  • Publication Date: 2022
  • Doi Number: 10.1016/j.molstruc.2021.131974
  • Journal Name: Journal of Molecular Structure
  • Journal Indexes: Science Citation Index Expanded (SCI-EXPANDED), Scopus, Academic Search Premier, Chimica, Compendex, INSPEC
  • Keywords: Heterocyclic dye, Disazo-azomethine dye, Molecular docking, Molecular dynamics simulation, Binding affinity, SARS-CoV-2 main protease, AZO-DYES, BIOLOGICAL-ACTIVITY, OPTICAL-PROPERTIES, THERMAL-PROPERTIES, METAL-COMPLEXES, SOFT ACIDS, DERIVATIVES, ABSORPTION, INHIBITORS, DISCOVERY
  • Kocaeli University Affiliated: Yes


© 2021In the study, by using 5-amino-4-arylazo-3-methyl-1H-pyrazole derivatives and 2‑hydroxy-5-(phenyldiazenyl) benzaldehyde; eight novel heterocyclic disperse disazo-azomethine dyes were synthesized, their chemical structures were characterized via FT-IR and 1H NMR studies. Synthesized compounds were also investigated computationally by performing various techniques. In the computational part of the study, geometry optimizations, frequency analyses, frontier molecular orbital (FMO) calculations, molecular electrostatic potential (MEP) map calculations, FT-IR and NMR spectral analyses were performed on the compounds. Additionally, to reveal their potentials against SARS-CoV-2 main protease (SARS-CoV-2 Mpro), acetylcholine esterase (AChE), heat shock protein (HSP90α) and nicotinamide N-methyl transferase (NNMT), molecular docking calculations were also performed on the synthesized compounds. Molecular dynamics (MD) simulations were carried out on the top-scoring ligand-receptor complexes to evaluate the stability of the complexes and the interactions between ligands and receptors in more detail. Results showed that synthesized compounds can interact with all these four receptors effectively and can be promising structures for further studies.