Understanding the synergistic interaction between a 1,3,4-thiadiazole derivative and amphotericin B using spectroscopic and theoretical studies
Abstract We present a comprehensive spectroscopic study supported by theoretical quantum chemical calculations conducted on a molecular system (4-(5-methyl-1,3,4-thiadiazol-2-yl)benzene-1,3-diol (C1) and the antibiotic Amphotericin B (AmB)) that exhibits highly synergistic properties. We previously...
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Nature Portfolio
2024-12-01
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| Online Access: | https://doi.org/10.1038/s41598-024-83180-2 |
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| author | Lidia Ślusarczyk Klaudia Rząd Grzegorz Niedzielski Mikołaj Gurba Jose Chavez Luca Ceresa Joe Kimball Ignacy Gryczyński Zygmunt Gryczyński Mariusz Gagoś James Hooper Arkadiusz Matwijczuk |
| author_facet | Lidia Ślusarczyk Klaudia Rząd Grzegorz Niedzielski Mikołaj Gurba Jose Chavez Luca Ceresa Joe Kimball Ignacy Gryczyński Zygmunt Gryczyński Mariusz Gagoś James Hooper Arkadiusz Matwijczuk |
| author_sort | Lidia Ślusarczyk |
| collection | DOAJ |
| description | Abstract We present a comprehensive spectroscopic study supported by theoretical quantum chemical calculations conducted on a molecular system (4-(5-methyl-1,3,4-thiadiazol-2-yl)benzene-1,3-diol (C1) and the antibiotic Amphotericin B (AmB)) that exhibits highly synergistic properties. We previously reported the strong synergism of this molecular system and now wish to present related stationary measurements of UV-Vis absorption, fluorescence, and fluorescence anisotropy in a polar, aprotic solvent (DMSO and a PBS buffer), followed by time-resolved fluorescence intensity and anisotropy decay studies using different ratios of the selected 1,3,4-thiadiazole derivative to Amphotericin B. Absorption spectra measured for the system revealed discrepancies in terms of the shapes of absorption bands, particularly in PBS. Fluorescence emission spectra revealed that the addition of C1 molecules triggered significant changes in the emission spectra of the system. Measurements of the fluorescence lifetimes and fluorescence anisotropy supported by synchronous spectra clearly showed evidence of disaggregation. The AmB molecular aggregates indicated interaction of C1 with the antibiotic at points responsible for the formation of dimer structures. The spectroscopic results were further corroborated, analyzed, and interpreted using the methods of quantum mechanical modelling. Analyses based on the density functional tight-binding and time-dependent density functional theory confirmed that molecular interactions between “small” molecules and AmB lead to a significant increase in the clinical efficacy of the antibiotic. |
| format | Article |
| id | doaj-art-852bb1b1143b4bfeaa07a463ef0d8167 |
| institution | Kabale University |
| issn | 2045-2322 |
| language | English |
| publishDate | 2024-12-01 |
| publisher | Nature Portfolio |
| record_format | Article |
| series | Scientific Reports |
| spelling | doaj-art-852bb1b1143b4bfeaa07a463ef0d81672025-01-05T12:25:09ZengNature PortfolioScientific Reports2045-23222024-12-0114111510.1038/s41598-024-83180-2Understanding the synergistic interaction between a 1,3,4-thiadiazole derivative and amphotericin B using spectroscopic and theoretical studiesLidia Ślusarczyk0Klaudia Rząd1Grzegorz Niedzielski2Mikołaj Gurba3Jose Chavez4Luca Ceresa5Joe Kimball6Ignacy Gryczyński7Zygmunt Gryczyński8Mariusz Gagoś9James Hooper10Arkadiusz Matwijczuk11Department of Biophysics, Faculty of Environmental Biology, University of Life Sciences in LublinDepartment of Biophysics, Faculty of Environmental Biology, University of Life Sciences in LublinFaculty of Chemistry, Jagiellonian UniversityFaculty of Chemistry, Jagiellonian UniversityUSA Department of Physics and Astronomy, Texas Christian UniversityUSA Department of Physics and Astronomy, Texas Christian UniversityUSA Department of Physics and Astronomy, Texas Christian UniversityUSA Department of Physics and Astronomy, Texas Christian UniversityUSA Department of Physics and Astronomy, Texas Christian UniversityDepartment of Cell Biology, Maria Curie-Sklodowska UniversityFaculty of Chemistry, Jagiellonian UniversityDepartment of Biophysics, Faculty of Environmental Biology, University of Life Sciences in LublinAbstract We present a comprehensive spectroscopic study supported by theoretical quantum chemical calculations conducted on a molecular system (4-(5-methyl-1,3,4-thiadiazol-2-yl)benzene-1,3-diol (C1) and the antibiotic Amphotericin B (AmB)) that exhibits highly synergistic properties. We previously reported the strong synergism of this molecular system and now wish to present related stationary measurements of UV-Vis absorption, fluorescence, and fluorescence anisotropy in a polar, aprotic solvent (DMSO and a PBS buffer), followed by time-resolved fluorescence intensity and anisotropy decay studies using different ratios of the selected 1,3,4-thiadiazole derivative to Amphotericin B. Absorption spectra measured for the system revealed discrepancies in terms of the shapes of absorption bands, particularly in PBS. Fluorescence emission spectra revealed that the addition of C1 molecules triggered significant changes in the emission spectra of the system. Measurements of the fluorescence lifetimes and fluorescence anisotropy supported by synchronous spectra clearly showed evidence of disaggregation. The AmB molecular aggregates indicated interaction of C1 with the antibiotic at points responsible for the formation of dimer structures. The spectroscopic results were further corroborated, analyzed, and interpreted using the methods of quantum mechanical modelling. Analyses based on the density functional tight-binding and time-dependent density functional theory confirmed that molecular interactions between “small” molecules and AmB lead to a significant increase in the clinical efficacy of the antibiotic.https://doi.org/10.1038/s41598-024-83180-2Molecular spectroscopySynergism1,3,4-thiadiazole (C1)Amphotericin B (AmB)DFT[TD]DFT |
| spellingShingle | Lidia Ślusarczyk Klaudia Rząd Grzegorz Niedzielski Mikołaj Gurba Jose Chavez Luca Ceresa Joe Kimball Ignacy Gryczyński Zygmunt Gryczyński Mariusz Gagoś James Hooper Arkadiusz Matwijczuk Understanding the synergistic interaction between a 1,3,4-thiadiazole derivative and amphotericin B using spectroscopic and theoretical studies Scientific Reports Molecular spectroscopy Synergism 1,3,4-thiadiazole (C1) Amphotericin B (AmB) DFT [TD]DFT |
| title | Understanding the synergistic interaction between a 1,3,4-thiadiazole derivative and amphotericin B using spectroscopic and theoretical studies |
| title_full | Understanding the synergistic interaction between a 1,3,4-thiadiazole derivative and amphotericin B using spectroscopic and theoretical studies |
| title_fullStr | Understanding the synergistic interaction between a 1,3,4-thiadiazole derivative and amphotericin B using spectroscopic and theoretical studies |
| title_full_unstemmed | Understanding the synergistic interaction between a 1,3,4-thiadiazole derivative and amphotericin B using spectroscopic and theoretical studies |
| title_short | Understanding the synergistic interaction between a 1,3,4-thiadiazole derivative and amphotericin B using spectroscopic and theoretical studies |
| title_sort | understanding the synergistic interaction between a 1 3 4 thiadiazole derivative and amphotericin b using spectroscopic and theoretical studies |
| topic | Molecular spectroscopy Synergism 1,3,4-thiadiazole (C1) Amphotericin B (AmB) DFT [TD]DFT |
| url | https://doi.org/10.1038/s41598-024-83180-2 |
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