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https://hdl.handle.net/11499/46617
Title: | Synthesis & characterization of heterocyclic disazo - azomethine dyes and investigating their molecular docking & dynamics properties on acetylcholine esterase (AChE), heat shock protein (HSP90 alpha), nicotinamide N-methyl transferase (NNMT) and SARS-CoV-2 (2019-nCoV, COVID-19) main protease (M-pro) | Authors: | Odabasoglu, Hakki Yasin Erdogan, Taner Karci, Fikret |
Keywords: | Heterocyclic dye Disazo-azomethine dye Molecular docking Molecular dynamics simulation Binding affinity SARS-CoV-2 main protease Azo-Dyes Biological-Activity Thermal-Properties Optical-Properties Metal-Complexes Soft Acids Derivatives Absorption Inhibitors Discovery |
Publisher: | Elsevier | Abstract: | In 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 1 H 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 M-pro), acetylcholine esterase (AChE), heat shock protein (HSP90 alpha) 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. (C) 2021 Elsevier B.V. All rights reserved. | URI: | https://doi.org/10.1016/j.molstruc.2021.131974 https://hdl.handle.net/11499/46617 |
ISSN: | 0022-2860 1872-8014 |
Appears in Collections: | Fen Fakültesi Koleksiyonu Fen-Edebiyat Fakültesi Koleksiyonu Scopus İndeksli Yayınlar Koleksiyonu / Scopus Indexed Publications Collection WoS İndeksli Yayınlar Koleksiyonu / WoS Indexed Publications Collection |
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Synthesis & characterization of heterocyclic.pdf | 7.82 MB | Adobe PDF | View/Open |
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