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Synthesis, Antifungal Activities, Molecular Docking and Molecular Dynamic Studies of Novel Quinoxaline-Triazole Compounds
[Image: see text] Uncontrolled use of antifungal drugs affects the development of resistance to existing drugs. Azole antifungals constitute a large part of antifungal therapy. Therefore, there is a need for new azole antifungals. Within the scope of this study, 17 new triazole derivative compounds...
Autores principales: | , , , , , , |
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Formato: | Online Artículo Texto |
Lenguaje: | English |
Publicado: |
American Chemical Society
2023
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Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC10339406/ https://www.ncbi.nlm.nih.gov/pubmed/37457491 http://dx.doi.org/10.1021/acsomega.3c02797 |
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author | Osmaniye, Derya Baltacı Bozkurt, Nurnehir Levent, Serkan Benli Yardımcı, Gamze Sağlık, Begüm Nurpelin Ozkay, Yusuf Kaplancıklı, Zafer Asım |
author_facet | Osmaniye, Derya Baltacı Bozkurt, Nurnehir Levent, Serkan Benli Yardımcı, Gamze Sağlık, Begüm Nurpelin Ozkay, Yusuf Kaplancıklı, Zafer Asım |
author_sort | Osmaniye, Derya |
collection | PubMed |
description | [Image: see text] Uncontrolled use of antifungal drugs affects the development of resistance to existing drugs. Azole antifungals constitute a large part of antifungal therapy. Therefore, there is a need for new azole antifungals. Within the scope of this study, 17 new triazole derivative compounds were synthesized. Structure determinations were clarified by spectroscopic analysis methods ((1)H-NMR, (13)C-NMR, HRMS). In addition, structure matching was completed using two-dimensional NMR techniques, HSQC, HMBC and NOESY. The antifungal effects of the compounds were evaluated on Candida strains by means of in vitro method. Compound 5d showed activity against Candida glabrata with a MIC(90) = 2 μg/mL. Compound 5d showed activity against Candida krusei with a MIC(90) = 2 μg/mL. This activity value, which is higher than fluconazole, is promising. In addition, the biofilm inhibition percentages of the compounds were calculated. Molecular docking and molecular dynamics simulations performed with compound 5d are in harmony with activity studies. |
format | Online Article Text |
id | pubmed-10339406 |
institution | National Center for Biotechnology Information |
language | English |
publishDate | 2023 |
publisher | American Chemical Society |
record_format | MEDLINE/PubMed |
spelling | pubmed-103394062023-07-14 Synthesis, Antifungal Activities, Molecular Docking and Molecular Dynamic Studies of Novel Quinoxaline-Triazole Compounds Osmaniye, Derya Baltacı Bozkurt, Nurnehir Levent, Serkan Benli Yardımcı, Gamze Sağlık, Begüm Nurpelin Ozkay, Yusuf Kaplancıklı, Zafer Asım ACS Omega [Image: see text] Uncontrolled use of antifungal drugs affects the development of resistance to existing drugs. Azole antifungals constitute a large part of antifungal therapy. Therefore, there is a need for new azole antifungals. Within the scope of this study, 17 new triazole derivative compounds were synthesized. Structure determinations were clarified by spectroscopic analysis methods ((1)H-NMR, (13)C-NMR, HRMS). In addition, structure matching was completed using two-dimensional NMR techniques, HSQC, HMBC and NOESY. The antifungal effects of the compounds were evaluated on Candida strains by means of in vitro method. Compound 5d showed activity against Candida glabrata with a MIC(90) = 2 μg/mL. Compound 5d showed activity against Candida krusei with a MIC(90) = 2 μg/mL. This activity value, which is higher than fluconazole, is promising. In addition, the biofilm inhibition percentages of the compounds were calculated. Molecular docking and molecular dynamics simulations performed with compound 5d are in harmony with activity studies. American Chemical Society 2023-06-26 /pmc/articles/PMC10339406/ /pubmed/37457491 http://dx.doi.org/10.1021/acsomega.3c02797 Text en © 2023 The Authors. Published by American Chemical Society https://creativecommons.org/licenses/by/4.0/Permits the broadest form of re-use including for commercial purposes, provided that author attribution and integrity are maintained (https://creativecommons.org/licenses/by/4.0/). |
spellingShingle | Osmaniye, Derya Baltacı Bozkurt, Nurnehir Levent, Serkan Benli Yardımcı, Gamze Sağlık, Begüm Nurpelin Ozkay, Yusuf Kaplancıklı, Zafer Asım Synthesis, Antifungal Activities, Molecular Docking and Molecular Dynamic Studies of Novel Quinoxaline-Triazole Compounds |
title | Synthesis, Antifungal
Activities, Molecular Docking
and Molecular Dynamic Studies of Novel Quinoxaline-Triazole Compounds |
title_full | Synthesis, Antifungal
Activities, Molecular Docking
and Molecular Dynamic Studies of Novel Quinoxaline-Triazole Compounds |
title_fullStr | Synthesis, Antifungal
Activities, Molecular Docking
and Molecular Dynamic Studies of Novel Quinoxaline-Triazole Compounds |
title_full_unstemmed | Synthesis, Antifungal
Activities, Molecular Docking
and Molecular Dynamic Studies of Novel Quinoxaline-Triazole Compounds |
title_short | Synthesis, Antifungal
Activities, Molecular Docking
and Molecular Dynamic Studies of Novel Quinoxaline-Triazole Compounds |
title_sort | synthesis, antifungal
activities, molecular docking
and molecular dynamic studies of novel quinoxaline-triazole compounds |
url | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC10339406/ https://www.ncbi.nlm.nih.gov/pubmed/37457491 http://dx.doi.org/10.1021/acsomega.3c02797 |
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