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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...

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Autores principales: Osmaniye, Derya, Baltacı Bozkurt, Nurnehir, Levent, Serkan, Benli Yardımcı, Gamze, Sağlık, Begüm Nurpelin, Ozkay, Yusuf, Kaplancıklı, Zafer Asım
Formato: Online Artículo Texto
Lenguaje:English
Publicado: American Chemical Society 2023
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.
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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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