The new Schiff base 4-[(4-Hydroxy-3-fluoro-5-methoxy-benzylidene)amino]-1,5-dimethyl-2-phenyl-1,2-dihydro-pyrazol-3-one: Experimental, DFT calculational studies and in vitro antimicrobial activity

Ískeleli, Nazan Ocak; Alpaslan, Yelda Bingöl; Direkel, Şahin; Ertürk, Aliye Gediz; Süleymanoğlu, Nevin; Ustabaş, Reşat

doi:10.1016/j.saa.2014.12.071

Cited by 31 publications

(11 citation statements)

References 29 publications

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“…Compound (33) showed most potent activity against S. aureus and C. albicans with inhibition zones of 21 and 24 mm, respectively. The presence of pharmacophores A remarkable antibacterial effect against S. pneumoniae, E. faecalis, and H. influenzae of (34) was recorded by İskeleli et al [58]. Unfortunately, it has no antifungal effect for selected fungal isolates.…”

Section: Research In 2015mentioning

confidence: 97%

A Recent Update: Antimicrobial Agents Containing Pyrazole Nucleus

Ardiansah

2018

Asian J Pharm Clin Res

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Objective: In this review, we report antimicrobial candidates containing pyrazole nucleus integrated with various functionalities.Methods: research results by numerous scientists have been summarized from international journals indexed in reputed database such as Scopus and Web of Science.Results: Pyrazole derivatives are much of interest as potent bioactive molecules. They have shown large bioactivities especially antimicrobial performance against broad spectrum of bacterial strains.Conclusion: Several designed pyrazole derivates possessed good to superior antimicrobial activities.

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Section: Research In 2015mentioning

confidence: 97%

A Recent Update: Antimicrobial Agents Containing Pyrazole Nucleus

Ardiansah

2018

Asian J Pharm Clin Res

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“…By GIAO method, 1 H-NMR chemical shift values in DMSO solvent of dyes I and II were calculated at B3LYP/6-311++G(d,p) level [29,30]. Chemical shift values were scaled by scale factor of 31.9681 ppm [31,32].…”

Section: Synthesismentioning

confidence: 99%

DFT Study and Antiparasitic Activity of Some Azo Dyes Containing Uracil

Süleymanoğlu

Kubaşık

Direkel

2021

Journal of Chemistry

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In this study, for the first time, molecular modeling and antiparasitic activity studies were carried out on some azo dyes containing uracil, 6-amino-5-[(4-nitrophenyl) diazenyl] pyrimidine-2,4 (1H, 3H)-dione (dye I) and 6-amino-5-[(4-bromophenyl) diazenyl] pyrimidin-2,4 (1H, 3H)-dione (dye II), which were resynthesized using the same method in the literature and whose molecular structures were confirmed using FTIR and 1H-NMR methods. In molecular modeling study, all calculations were performed using DFT/B3LYP/6-311++G(d,p) method. The molecular structures of the possible tautomeric forms of dyes I and II were optimized, and their molecular total energies were calculated in the gas phase and DMSO solvent. IR and 1H-NMR spectral data of the possible tautomeric forms of dyes were obtained, and theoretical spectral data were compared with experimental ones. The evaluations show that, for both dyes, the spectral data of the imine-diketo-hydrazone form, which has the lowest energy and is hence determined to be the most stable form, are in agreement with the experimental ones. In antiparasitic activity study, dyes I and II were tested for the first time against parasites Leishmania infantum, Leishmania major, Leishmania tropica promastigotes, and Trichomonas vaginalis trophozoites. In vitro antileishmanial activities against Leishmania promastigotes were tested by microdilution broth assay with Alamar Blue in RPMI 1640 medium, and in vitro trichomonacidal activities against Trichomonas vaginalis parasite were tested using TYM medium. In tests, antileishmanial and trichomonacidal effects were determined by comparing the obtained minimum inhibitory concentration (MIC) and minimum lethal concentration (MLC) values with those obtained for standard drugs (amphotericin B and metronidazole, respectively).

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“…60 Some selected bond lengths and bond angles are listed in Table 6, and compared with their experimental values from the literature. [96][97][98][99][100][101][102][103][104][105][106][107][108][109][110][111][112][113] The calculation of the FT-IR vibrational frequencies, 1 H NMR and 13 C NMR chemical shifts, was performed based on the optimized structures of the ligand and its nickel complex. The calculated harmonic vibrational frequencies were scaled by 0.9648, 0.961 [61][62][63] and the results were compared with the experimental FTIR spectral data.…”

Section: Computational Detailsmentioning

confidence: 99%