Synthesis, antimicrobial and in silico studies of new 2.5-disubstituted benzoxazole derivative
In this study, a new 2.5-substituted benzoxazole derivative compound was synthesized in three steps, its antimicrobial activities were determined by the microdilution method on Staphylococcus aureus ATCC 29213, Enterococcus faecalis ATCC 29212, Escherichia coli ATCC 25922, Pseudomonas aeruginosa ATC...
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| Format: | Article |
| Language: | English |
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Society of Turaz Bilim
2021-06-01
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| Series: | Medicine Science |
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| Online Access: | http://www.ejmanager.com/fulltextpdf.php?mno=12570 |
| _version_ | 1797328541773201408 |
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| author | Meryem Erol Ismail Celik Gulcan Kuyucuklu |
| author_facet | Meryem Erol Ismail Celik Gulcan Kuyucuklu |
| author_sort | Meryem Erol |
| collection | DOAJ |
| description | In this study, a new 2.5-substituted benzoxazole derivative compound was synthesized in three steps, its antimicrobial activities were determined by the microdilution method on Staphylococcus aureus ATCC 29213, Enterococcus faecalis ATCC 29212, Escherichia coli ATCC 25922, Pseudomonas aeruginosa ATCC 27853, Candida albicans ATCC 10231 and their isolates, and also in silico studies were performed. The structure of the compound was illuminated by 1H-NMR and 13C-NMR spectroscopy and HRMS, and the resulting analysis results proved our structure. When the antimicrobial activity results were examined, although the reference drugs generally showed better antimicrobial activity, it was observed that the synthesized compound showed very promising activity against Candida albicans isolate with MIC: 16 ug/mL. Molecular docking studies were conducted to understand the mechanism of the compound's good antimicrobial effect against Candida albicans isolate (PDB: 5TZ1). Estimated ADME profiles were determined. In addition, quantum chemical calculations were made with the DFT/B3LYP method in the 6-311G (d,p) basic set, the structural properties, geometry, electronic and thermodynamic properties of the molecule were determined and the results were displayed. [Med-Science 2021; 10(2.000): 400-8] |
| first_indexed | 2024-03-08T06:53:16Z |
| format | Article |
| id | doaj.art-ac24ffe4e870497ab7fff84114dc1825 |
| institution | Directory Open Access Journal |
| issn | 2147-0634 |
| language | English |
| last_indexed | 2024-03-08T06:53:16Z |
| publishDate | 2021-06-01 |
| publisher | Society of Turaz Bilim |
| record_format | Article |
| series | Medicine Science |
| spelling | doaj.art-ac24ffe4e870497ab7fff84114dc18252024-02-03T06:40:22ZengSociety of Turaz BilimMedicine Science2147-06342021-06-01102400810.5455/medscience.2020.10.21712570Synthesis, antimicrobial and in silico studies of new 2.5-disubstituted benzoxazole derivativeMeryem Erol0Ismail Celik1Gulcan Kuyucuklu2Erciyes University, Faculty of pharmacy Erciyes University, Faculty of pharmacy Trakya University, Faculty of MedicineIn this study, a new 2.5-substituted benzoxazole derivative compound was synthesized in three steps, its antimicrobial activities were determined by the microdilution method on Staphylococcus aureus ATCC 29213, Enterococcus faecalis ATCC 29212, Escherichia coli ATCC 25922, Pseudomonas aeruginosa ATCC 27853, Candida albicans ATCC 10231 and their isolates, and also in silico studies were performed. The structure of the compound was illuminated by 1H-NMR and 13C-NMR spectroscopy and HRMS, and the resulting analysis results proved our structure. When the antimicrobial activity results were examined, although the reference drugs generally showed better antimicrobial activity, it was observed that the synthesized compound showed very promising activity against Candida albicans isolate with MIC: 16 ug/mL. Molecular docking studies were conducted to understand the mechanism of the compound's good antimicrobial effect against Candida albicans isolate (PDB: 5TZ1). Estimated ADME profiles were determined. In addition, quantum chemical calculations were made with the DFT/B3LYP method in the 6-311G (d,p) basic set, the structural properties, geometry, electronic and thermodynamic properties of the molecule were determined and the results were displayed. [Med-Science 2021; 10(2.000): 400-8]http://www.ejmanager.com/fulltextpdf.php?mno=12570antimicrobial activitybenzoxazole dftmolecular docking |
| spellingShingle | Meryem Erol Ismail Celik Gulcan Kuyucuklu Synthesis, antimicrobial and in silico studies of new 2.5-disubstituted benzoxazole derivative Medicine Science antimicrobial activity benzoxazole dft molecular docking |
| title | Synthesis, antimicrobial and in silico studies of new 2.5-disubstituted benzoxazole derivative |
| title_full | Synthesis, antimicrobial and in silico studies of new 2.5-disubstituted benzoxazole derivative |
| title_fullStr | Synthesis, antimicrobial and in silico studies of new 2.5-disubstituted benzoxazole derivative |
| title_full_unstemmed | Synthesis, antimicrobial and in silico studies of new 2.5-disubstituted benzoxazole derivative |
| title_short | Synthesis, antimicrobial and in silico studies of new 2.5-disubstituted benzoxazole derivative |
| title_sort | synthesis antimicrobial and in silico studies of new 2 5 disubstituted benzoxazole derivative |
| topic | antimicrobial activity benzoxazole dft molecular docking |
| url | http://www.ejmanager.com/fulltextpdf.php?mno=12570 |
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