Theoretical and antimicrobial activity study for ethyl{4-[3-(1H-imidazole-1-yl)propyl]-3-methyl-5-oxo-4,5-dihydro-1H-1,2,4-triazol-1-yl}acetate |
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| Authors: | Nevin Süleymanoğlu Yasemin Ünver Reşat Ustabaş Şahin Direkel Yelda Bingöl Alpaslan |
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| Affiliation: | 1. Technical Sciences Vocational High School, Gazi University, Ankara, Turkeynevinseylan@gmail.com;3. Department of Chemistry, Faculty of Sciences, Karadeniz Technical University, Trabzon, Turkey;4. Department of Middle Education, Educational Faculty, Ondokuz May?s University, Kurupelit, Samsun, Turkey;5. Department of Medical Microbiology, Faculty of Medicine, Giresun University, Giresun, Turkey;6. Department of Biophysics, Faculty of Medicine, Giresun University, Giresun, Turkey |
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| Abstract: | Ethyl{4-[3-(1H-imidazole-1-yl)propyl]-3-methyl-5-oxo-4,5-dihydro-1H-1,2,4-triazol-1-yl}-acetate (I) was synthesized as described in the literature and studied by proton and carbon-13 nuclear magnetic resonance, Fourier transform infrared spectroscopic techniques. Theoretical calculations were performed by the density functional method with 6-311G(d,p) and 6-311++G(d,p) basis sets. Structural parameters of compound I, vibrational frequencies, and chemical shift values were determined. The antimicrobial activity of compound I was tested for seven standard bacteria; Staphylococcus aureus, Escherichia coli, Salmonella typhimurium, Yersinia enterocolitica, Listeria monocytogenes, Shigella flexneri, Pseudomonas aeruginosa, and one standard fungi isolate by microdilution broth assay with Alamar Blue Dye. The in vitro results show that compound I has antimicrobial activity against to two standard bacteria, Shigella flexneri and Listeria monocytogenes. And also, the antifungal activity was not detected against selected fungi isolate, Candida tropicalis. |
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| Keywords: | 1,2,4-triazol antibacterial and antifungal activity DFT calculations HOMO–LUMO NMR and FTIR spectroscopies |
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