Newly Synthesized Aminothiazole Based Disazo Dyes and Their Theoretical Calculations

Gökalp, Merve; Tilki, Tahir; Atay, Çiğdem Karabacak

doi:10.1080/10406638.2023.2181828

Cited by 2 publications

(2 citation statements)

References 29 publications

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“…To calculate theoretical chemical shifts of MITPIM, δ = σref -σ + δref (σref = 333.6 ppm, δref = -164.9 ppm, σ = calculated shift) equation was used [42]. The data were shown in Table 3, experimental and theoretical spectra were given in Figures 6 and 7 A correlation between theoretical and experimental NMR chemical shift values was examined, and it was found that theoretical predictions and experimental data showed a good agreement [25], [43][44][45]. 4 displayed all FT-IR frequency comparisons between the observed and predicted values for each constituent.…”

Section: Nmr Spectramentioning

confidence: 99%

Imidazole Based Novel Schiff Base: Synthesis, Characterization, Quantum Chemical Calculations, In Silico Investigation of ADMEt Properties and Molecular Docking Simulations against VEGFR2 Protein

Dilek

2024

Bitlis Eren Üniversitesi Fen Bilimleri Dergisi

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The potential drug candidate novel Schiff base, 2-(((3-(4-methyl-1H-imidazol-1-yl)-5-(trifluoromethyl)phenyl)imino)methyl)phenol (MITPIM) was synthesized by the reaction of salicylaldehyde and 3-(4-methyl-1H-imidazol-1-yl)-5-(trifluoromethyl)aniline which is the precursor of the nilotinib molecule used in the cancer treatment. It was characterizated by using spectroscopic techniques such as 1H-NMR, 13C-NMR, 19F-NMR, FT-IR and UV-Vis. DFT computational technique was used for further investigation. DFT/B3LYP method and the 6-311G(d,p) basis set were used to determine optimized geometry. Then by using optimized geometry and DFT approach three-dimensional molecular electrostatic potential (MEP), vibration frequencies, NMR chemical shift values, HOMOs-LUMOs and molecular orbital energies were calculated. It was observed that the experimental and theoretical datas were in good agreement. The ADME and toxicity properties were investigated by using online servers. According to the results, it was concluded that the MITPIM has low toxicity and high oral bioavailability. Molecular docking simulations of the MITPIM with VEGFR2 protein (PDB ID: 2XIR) were investigated. According to molecular docking studies, the binding energy of the complex formed by the MITPIM with VEGFR2 protein (PDB ID: 2XIR) was −9.34 kcal/mol and the value was close to nilotinib’s binding score which was -9.69 kcal/mol. Molecular docking and ADMEt results shown that the newly synthesized MITPIM has the potential to be drug.

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Section: Nmr Spectramentioning

confidence: 99%

Imidazole Based Novel Schiff Base: Synthesis, Characterization, Quantum Chemical Calculations, In Silico Investigation of ADMEt Properties and Molecular Docking Simulations against VEGFR2 Protein

Dilek

2024

Bitlis Eren Üniversitesi Fen Bilimleri Dergisi

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“…It is understood from the literature that the comparison of experimental and theoretical results is very useful for evaluations in application areas [14,15]. For this reason, the synthesis of azo dyes compounds containing benzothiazole group and the theoretical calculations of these compounds by DFT method have been the subject of many studies in recent years [16][17][18][19][20][21][22].…”

Section: Introductionmentioning

confidence: 99%

Synthesis and Analysis of Some Azo Dyes Obtained from Benzothiazole by Density Functional Theory

Şener

Çavuş

2023

Süleyman Demirel Üniversitesi Fen Edebiyat Fakültesi Fen Dergisi

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In this study, two different azo dyes were synthesized from the reaction of 2-amino benzothiazole derivative amine and heterocyclic coupling compounds. The structures of the synthesized compounds were characterized such as by 1H-NMR and FT-IR spectroscopic methods. Four different possible tautomer structures are contemplated for each of the compounds. Considering the spectroscopic results analysis, the molecular structure of each tautomer was evaluated. UV-Vis. absorption properties of the obtained azo dyestuff compounds were studied using six different solvents. On the other hand, the electronic data of the spectroscopic and absorption properties of the tautomeric structures of the final products were examined theoretically at the B3LYP/6-311++G(2d,2p) theory level with the DFT approach. The experimental and theoretical results obtained in the study were compared with each other and the results were discussed.

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Newly Synthesized Aminothiazole Based Disazo Dyes and Their Theoretical Calculations

Cited by 2 publications

References 29 publications

Imidazole Based Novel Schiff Base: Synthesis, Characterization, Quantum Chemical Calculations, In Silico Investigation of ADMEt Properties and Molecular Docking Simulations against VEGFR2 Protein

Imidazole Based Novel Schiff Base: Synthesis, Characterization, Quantum Chemical Calculations, In Silico Investigation of ADMEt Properties and Molecular Docking Simulations against VEGFR2 Protein

Synthesis and Analysis of Some Azo Dyes Obtained from Benzothiazole by Density Functional Theory

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