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4. Exploring Functional Photonic Devices made from a Chiral Metal-Organic Framework Material by a Multiscale Computational Method

Author

Zerulla, Benedikt, Li, Chun, Beutel, Dominik, Oßwald, Simon, Holzer, Christof, Bürck, Jochen, Bräse, Stefan, Wöll, Christof, Fernandez-Corbaton, Ivan, Heinke, Lars, Rockstuhl, Carsten, and Krstić, Marjan

Subjects
Condensed Matter - Materials Science, Physics - Optics
Abstract

Electronic circular dichroism is an important optical phenomenon offering insights into chiral molecular materials. On the other hand, metal-organic frameworks (MOFs) are a novel group of crystalline porous thin-film materials that provide tailor-made chemical and physical properties by carefully selecting their building units. Combining these two aspects of contemporary material research and integrating chiral molecules into MOFs promises devices with unprecedented functionality. However, considering the nearly unlimited degrees of freedom concerning the choice of materials and the geometrical details of the possibly structured films, we urgently need to complement advanced experimental methods with equally strong modeling techniques. Most notably, these modeling techniques must cope with the challenge that the material and devices thereof cover size scales from {\AA}ngstr\"oms to mm. In response to that need, we outline a computational workflow that seamlessly combines quantum chemical methods to capture the properties of individual molecules with optical simulations to capture the properties of functional devices made from these molecular materials. We concentrate on chiral properties and apply our work to UiO-67-BINOL MOFs, for which experimental results are available to benchmark the results of our simulations and explore the optical properties of cavities and metasurfaces made from that chiral material.

Published
2023
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5. Membrane‐acting biomimetic peptoids against visceral leishmaniasis

Author

Kumar, Vivek, Lin, Jennifer S, Molchanova, Natalia, Fortkort, John A, Reckmann, Carolin, Bräse, Stefan, Jenssen, Håvard, Barron, Annelise E, and Chugh, Archana

Subjects
Biochemistry and Cell Biology, Biological Sciences, Vector-Borne Diseases, Infectious Diseases, 5.1 Pharmaceuticals, Development of treatments and therapeutic interventions, Infection, Good Health and Well Being, Humans, Leishmaniasis, Visceral, Peptoids, Biomimetics, Leishmania donovani, Peptides, antimicrobial, antiparasitic, leishmania, peptide mimetic, peptoid, Biochemistry and cell biology, Medicinal and biomolecular chemistry
Abstract

Visceral leishmaniasis (VL) is among the most neglected tropical diseases in the world. Drug cell permeability is essential for killing the intracellular residing parasites responsible for VL, making cell-permeating peptides a logical choice to address VL. Unfortunately, the limited biological stability of peptides restricts their usage. Sequence-specific oligo-N-substituted glycines ('peptoids') are a class of peptide mimics that offers an excellent alternative to peptides in terms of ease of synthesis and good biostability. We tested peptoids against the parasite Leishmania donovani in both forms, that is, intracellular amastigotes and promastigotes. N-alkyl hydrophobic chain addition (lipidation) and bromination of oligopeptoids yielded compounds with good antileishmanial activity against both forms, showing the promise of these antiparasitic peptoids as potential drug candidates to treat VL.

Published
2023

6. Metal Complexes as Antifungals? From a Crowd-Sourced Compound Library to the First In Vivo Experiments.

Author

Frei, Angelo, Elliott, Alysha, Kan, Alex, Dinh, Hue, Bräse, Stefan, Bruce, Alice, Bruce, Mitchell, Chen, Feng, Humaidy, Dhirgam, Jung, Nicole, King, A, Lye, Peter, Maliszewska, Hanna, Mansour, Ahmed, Matiadis, Dimitris, Muñoz, María, Pai, Tsung-Yu, Pokhrel, Shyam, Sadler, Peter, Sagnou, Marina, Taylor, Michelle, Wilson, Justin, Woods, Dean, Zuegg, Johannes, Meyer, Wieland, Cain, Amy, Cooper, Matthew, and Blaskovich, Mark

Abstract

There are currently fewer than 10 antifungal drugs in clinical development, but new fungal strains that are resistant to most current antifungals are spreading rapidly across the world. To prevent a second resistance crisis, new classes of antifungal drugs are urgently needed. Metal complexes have proven to be promising candidates for novel antibiotics, but so far, few compounds have been explored for their potential application as antifungal agents. In this work, we report the evaluation of 1039 metal-containing compounds that were screened by the Community for Open Antimicrobial Drug Discovery (CO-ADD). We show that 20.9% of all metal compounds tested have antimicrobial activity against two representative Candida and Cryptococcus strains compared with only 1.1% of the >300,000 purely organic molecules tested through CO-ADD. We identified 90 metal compounds (8.7%) that show antifungal activity while not displaying any cytotoxicity against mammalian cell lines or hemolytic properties at similar concentrations. The structures of 21 metal complexes that display high antifungal activity (MIC ≤1.25 μM) are discussed and evaluated further against a broad panel of yeasts. Most of these have not been previously tested for antifungal activity. Eleven of these metal complexes were tested for toxicity in the Galleria mellonella moth larva model, revealing that only one compound showed signs of toxicity at the highest injected concentration. Lastly, we demonstrated that the organo-Pt(II) cyclooctadiene complex Pt1 significantly reduces fungal load in an in vivo G. mellonella infection model. These findings showcase that the structural and chemical diversity of metal-based compounds can be an invaluable tool in the development of new drugs against infectious diseases.

Published
2022

9. Overview of chemical ontologies

Author

Pachl, Christian, Frank, Nils, Breitbart, Jan, and Bräse, Stefan

Subjects
Computer Science - Artificial Intelligence
Abstract

Ontologies order and interconnect knowledge of a certain field in a formal and semantic way so that they are machine-parsable. They try to define allwhere acceptable definition of concepts and objects, classify them, provide properties as well as interconnect them with relations (e.g. "A is a special case of B"). More precisely, Tom Gruber defines Ontologies as a "specification of a conceptualization; [...] a description (like a formal specification of a program) of the concepts and relationships that can exist for an agent or a community of agents." [1] An Ontology is made of Individuals which are organized in Classes. Both can have Attributes and Relations among themselves. Some complex Ontologies define Restrictions, Rules and Events which change attributes or relations. To be computer accessible they are written in certain ontology languages, like the OBO language or the more used Common Algebraic Specification Language. With the rising of a digitalized, interconnected and globalized world, where common standards have to be found, ontologies are of great interest. [2] Yet, the development of chemical ontologies is in the beginning. Indeed, some interesting basic approaches towards chemical ontologies can be found, but nevertheless they suffer from two main flaws. Firstly, we found that they are mostly only fragmentary completed or are still in an architecture state. Secondly, apparently no chemical ontology is widespread accepted. Therefore, we herein try to describe the major ontology-developments in the chemical related fields Ontologies about chemical analytical methods, Ontologies about name reactions and Ontologies about scientific units., Comment: 2 Figures

Published
2020

11. Self-healing Fuel Cells by Biological Actuators

Author

Gartner, Patrizia, Lanza, Gisela, Rudat, Jens, Bilger, Maximilian, Grünert, Tom, Nesterov-Mueller, Alexander, Zimmerer, Nadine, Quarz, Philipp, Scharfer, Philip, Schabel, Wilhelm, Jung, André P., Stahlberger, Mareen, and Bräse, Stefan

Published
2023
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15. Supplementary Figure 7 from Thio-2 Inhibits Key Signaling Pathways Required for the Development and Progression of Castration-resistant Prostate Cancer

Author

Neeb, Antje, primary, Figueiredo, Ines, primary, Bogdan, Denisa, primary, Cato, Laura, primary, Stober, Jutta, primary, Jiménez-Vacas, Juan M., primary, Gourain, Victor, primary, Lee, Irene I., primary, Seeger, Rebecca, primary, Muhle-Goll, Claudia, primary, Gurel, Bora, primary, Welti, Jonathan, primary, Nava Rodrigues, Daniel, primary, Rekowski, Jan, primary, Qiu, Xintao, primary, Jiang, Yija, primary, Di Micco, Patrizio, primary, Mateos, Borja, primary, Bielskutė, Stasė, primary, Riisnaes, Ruth, primary, Ferreira, Ana, primary, Miranda, Susana, primary, Crespo, Mateus, primary, Buroni, Lorenzo, primary, Ning, Jian, primary, Carreira, Suzanne, primary, Bräse, Stefan, primary, Jung, Nicole, primary, Gräßle, Simone, primary, Swain, Amanda, primary, Salvatella, Xavier, primary, Plymate, Stephen R., primary, Al-Lazikani, Bissan, primary, Long, Henry W., primary, Yuan, Wei, primary, Brown, Myles, primary, Cato, Andrew C.B., primary, de Bono, Johann S., primary, and Sharp, Adam, primary

Published
2024
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16. Supplementary Figure 12 from Thio-2 Inhibits Key Signaling Pathways Required for the Development and Progression of Castration-resistant Prostate Cancer

Author

Neeb, Antje, primary, Figueiredo, Ines, primary, Bogdan, Denisa, primary, Cato, Laura, primary, Stober, Jutta, primary, Jiménez-Vacas, Juan M., primary, Gourain, Victor, primary, Lee, Irene I., primary, Seeger, Rebecca, primary, Muhle-Goll, Claudia, primary, Gurel, Bora, primary, Welti, Jonathan, primary, Nava Rodrigues, Daniel, primary, Rekowski, Jan, primary, Qiu, Xintao, primary, Jiang, Yija, primary, Di Micco, Patrizio, primary, Mateos, Borja, primary, Bielskutė, Stasė, primary, Riisnaes, Ruth, primary, Ferreira, Ana, primary, Miranda, Susana, primary, Crespo, Mateus, primary, Buroni, Lorenzo, primary, Ning, Jian, primary, Carreira, Suzanne, primary, Bräse, Stefan, primary, Jung, Nicole, primary, Gräßle, Simone, primary, Swain, Amanda, primary, Salvatella, Xavier, primary, Plymate, Stephen R., primary, Al-Lazikani, Bissan, primary, Long, Henry W., primary, Yuan, Wei, primary, Brown, Myles, primary, Cato, Andrew C.B., primary, de Bono, Johann S., primary, and Sharp, Adam, primary

Published
2024
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17. Data from Thio-2 Inhibits Key Signaling Pathways Required for the Development and Progression of Castration-resistant Prostate Cancer

Author

Neeb, Antje, primary, Figueiredo, Ines, primary, Bogdan, Denisa, primary, Cato, Laura, primary, Stober, Jutta, primary, Jiménez-Vacas, Juan M., primary, Gourain, Victor, primary, Lee, Irene I., primary, Seeger, Rebecca, primary, Muhle-Goll, Claudia, primary, Gurel, Bora, primary, Welti, Jonathan, primary, Nava Rodrigues, Daniel, primary, Rekowski, Jan, primary, Qiu, Xintao, primary, Jiang, Yija, primary, Di Micco, Patrizio, primary, Mateos, Borja, primary, Bielskutė, Stasė, primary, Riisnaes, Ruth, primary, Ferreira, Ana, primary, Miranda, Susana, primary, Crespo, Mateus, primary, Buroni, Lorenzo, primary, Ning, Jian, primary, Carreira, Suzanne, primary, Bräse, Stefan, primary, Jung, Nicole, primary, Gräßle, Simone, primary, Swain, Amanda, primary, Salvatella, Xavier, primary, Plymate, Stephen R., primary, Al-Lazikani, Bissan, primary, Long, Henry W., primary, Yuan, Wei, primary, Brown, Myles, primary, Cato, Andrew C.B., primary, de Bono, Johann S., primary, and Sharp, Adam, primary

Published
2024
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18. Supplementary Figure 3 from Thio-2 Inhibits Key Signaling Pathways Required for the Development and Progression of Castration-resistant Prostate Cancer

Author

Neeb, Antje, primary, Figueiredo, Ines, primary, Bogdan, Denisa, primary, Cato, Laura, primary, Stober, Jutta, primary, Jiménez-Vacas, Juan M., primary, Gourain, Victor, primary, Lee, Irene I., primary, Seeger, Rebecca, primary, Muhle-Goll, Claudia, primary, Gurel, Bora, primary, Welti, Jonathan, primary, Nava Rodrigues, Daniel, primary, Rekowski, Jan, primary, Qiu, Xintao, primary, Jiang, Yija, primary, Di Micco, Patrizio, primary, Mateos, Borja, primary, Bielskutė, Stasė, primary, Riisnaes, Ruth, primary, Ferreira, Ana, primary, Miranda, Susana, primary, Crespo, Mateus, primary, Buroni, Lorenzo, primary, Ning, Jian, primary, Carreira, Suzanne, primary, Bräse, Stefan, primary, Jung, Nicole, primary, Gräßle, Simone, primary, Swain, Amanda, primary, Salvatella, Xavier, primary, Plymate, Stephen R., primary, Al-Lazikani, Bissan, primary, Long, Henry W., primary, Yuan, Wei, primary, Brown, Myles, primary, Cato, Andrew C.B., primary, de Bono, Johann S., primary, and Sharp, Adam, primary

Published
2024
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19. Supplementary Figure 2 from Thio-2 Inhibits Key Signaling Pathways Required for the Development and Progression of Castration-resistant Prostate Cancer

Author

Neeb, Antje, primary, Figueiredo, Ines, primary, Bogdan, Denisa, primary, Cato, Laura, primary, Stober, Jutta, primary, Jiménez-Vacas, Juan M., primary, Gourain, Victor, primary, Lee, Irene I., primary, Seeger, Rebecca, primary, Muhle-Goll, Claudia, primary, Gurel, Bora, primary, Welti, Jonathan, primary, Nava Rodrigues, Daniel, primary, Rekowski, Jan, primary, Qiu, Xintao, primary, Jiang, Yija, primary, Di Micco, Patrizio, primary, Mateos, Borja, primary, Bielskutė, Stasė, primary, Riisnaes, Ruth, primary, Ferreira, Ana, primary, Miranda, Susana, primary, Crespo, Mateus, primary, Buroni, Lorenzo, primary, Ning, Jian, primary, Carreira, Suzanne, primary, Bräse, Stefan, primary, Jung, Nicole, primary, Gräßle, Simone, primary, Swain, Amanda, primary, Salvatella, Xavier, primary, Plymate, Stephen R., primary, Al-Lazikani, Bissan, primary, Long, Henry W., primary, Yuan, Wei, primary, Brown, Myles, primary, Cato, Andrew C.B., primary, de Bono, Johann S., primary, and Sharp, Adam, primary

Published
2024
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20. Supplementary Table 5 from Thio-2 Inhibits Key Signaling Pathways Required for the Development and Progression of Castration-resistant Prostate Cancer

Author

Neeb, Antje, primary, Figueiredo, Ines, primary, Bogdan, Denisa, primary, Cato, Laura, primary, Stober, Jutta, primary, Jiménez-Vacas, Juan M., primary, Gourain, Victor, primary, Lee, Irene I., primary, Seeger, Rebecca, primary, Muhle-Goll, Claudia, primary, Gurel, Bora, primary, Welti, Jonathan, primary, Nava Rodrigues, Daniel, primary, Rekowski, Jan, primary, Qiu, Xintao, primary, Jiang, Yija, primary, Di Micco, Patrizio, primary, Mateos, Borja, primary, Bielskutė, Stasė, primary, Riisnaes, Ruth, primary, Ferreira, Ana, primary, Miranda, Susana, primary, Crespo, Mateus, primary, Buroni, Lorenzo, primary, Ning, Jian, primary, Carreira, Suzanne, primary, Bräse, Stefan, primary, Jung, Nicole, primary, Gräßle, Simone, primary, Swain, Amanda, primary, Salvatella, Xavier, primary, Plymate, Stephen R., primary, Al-Lazikani, Bissan, primary, Long, Henry W., primary, Yuan, Wei, primary, Brown, Myles, primary, Cato, Andrew C.B., primary, de Bono, Johann S., primary, and Sharp, Adam, primary

Published
2024
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21. Supplementary Figure 9 from Thio-2 Inhibits Key Signaling Pathways Required for the Development and Progression of Castration-resistant Prostate Cancer

Author

Neeb, Antje, primary, Figueiredo, Ines, primary, Bogdan, Denisa, primary, Cato, Laura, primary, Stober, Jutta, primary, Jiménez-Vacas, Juan M., primary, Gourain, Victor, primary, Lee, Irene I., primary, Seeger, Rebecca, primary, Muhle-Goll, Claudia, primary, Gurel, Bora, primary, Welti, Jonathan, primary, Nava Rodrigues, Daniel, primary, Rekowski, Jan, primary, Qiu, Xintao, primary, Jiang, Yija, primary, Di Micco, Patrizio, primary, Mateos, Borja, primary, Bielskutė, Stasė, primary, Riisnaes, Ruth, primary, Ferreira, Ana, primary, Miranda, Susana, primary, Crespo, Mateus, primary, Buroni, Lorenzo, primary, Ning, Jian, primary, Carreira, Suzanne, primary, Bräse, Stefan, primary, Jung, Nicole, primary, Gräßle, Simone, primary, Swain, Amanda, primary, Salvatella, Xavier, primary, Plymate, Stephen R., primary, Al-Lazikani, Bissan, primary, Long, Henry W., primary, Yuan, Wei, primary, Brown, Myles, primary, Cato, Andrew C.B., primary, de Bono, Johann S., primary, and Sharp, Adam, primary

Published
2024
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22. Supplementary Table 6 from Thio-2 Inhibits Key Signaling Pathways Required for the Development and Progression of Castration-resistant Prostate Cancer

Author

Neeb, Antje, primary, Figueiredo, Ines, primary, Bogdan, Denisa, primary, Cato, Laura, primary, Stober, Jutta, primary, Jiménez-Vacas, Juan M., primary, Gourain, Victor, primary, Lee, Irene I., primary, Seeger, Rebecca, primary, Muhle-Goll, Claudia, primary, Gurel, Bora, primary, Welti, Jonathan, primary, Nava Rodrigues, Daniel, primary, Rekowski, Jan, primary, Qiu, Xintao, primary, Jiang, Yija, primary, Di Micco, Patrizio, primary, Mateos, Borja, primary, Bielskutė, Stasė, primary, Riisnaes, Ruth, primary, Ferreira, Ana, primary, Miranda, Susana, primary, Crespo, Mateus, primary, Buroni, Lorenzo, primary, Ning, Jian, primary, Carreira, Suzanne, primary, Bräse, Stefan, primary, Jung, Nicole, primary, Gräßle, Simone, primary, Swain, Amanda, primary, Salvatella, Xavier, primary, Plymate, Stephen R., primary, Al-Lazikani, Bissan, primary, Long, Henry W., primary, Yuan, Wei, primary, Brown, Myles, primary, Cato, Andrew C.B., primary, de Bono, Johann S., primary, and Sharp, Adam, primary

Published
2024
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23. Supplementary Table 1 from Thio-2 Inhibits Key Signaling Pathways Required for the Development and Progression of Castration-resistant Prostate Cancer

Author

Neeb, Antje, primary, Figueiredo, Ines, primary, Bogdan, Denisa, primary, Cato, Laura, primary, Stober, Jutta, primary, Jiménez-Vacas, Juan M., primary, Gourain, Victor, primary, Lee, Irene I., primary, Seeger, Rebecca, primary, Muhle-Goll, Claudia, primary, Gurel, Bora, primary, Welti, Jonathan, primary, Nava Rodrigues, Daniel, primary, Rekowski, Jan, primary, Qiu, Xintao, primary, Jiang, Yija, primary, Di Micco, Patrizio, primary, Mateos, Borja, primary, Bielskutė, Stasė, primary, Riisnaes, Ruth, primary, Ferreira, Ana, primary, Miranda, Susana, primary, Crespo, Mateus, primary, Buroni, Lorenzo, primary, Ning, Jian, primary, Carreira, Suzanne, primary, Bräse, Stefan, primary, Jung, Nicole, primary, Gräßle, Simone, primary, Swain, Amanda, primary, Salvatella, Xavier, primary, Plymate, Stephen R., primary, Al-Lazikani, Bissan, primary, Long, Henry W., primary, Yuan, Wei, primary, Brown, Myles, primary, Cato, Andrew C.B., primary, de Bono, Johann S., primary, and Sharp, Adam, primary

Published
2024
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24. Supplementary Table 3 from Thio-2 Inhibits Key Signaling Pathways Required for the Development and Progression of Castration-resistant Prostate Cancer

Author

Neeb, Antje, primary, Figueiredo, Ines, primary, Bogdan, Denisa, primary, Cato, Laura, primary, Stober, Jutta, primary, Jiménez-Vacas, Juan M., primary, Gourain, Victor, primary, Lee, Irene I., primary, Seeger, Rebecca, primary, Muhle-Goll, Claudia, primary, Gurel, Bora, primary, Welti, Jonathan, primary, Nava Rodrigues, Daniel, primary, Rekowski, Jan, primary, Qiu, Xintao, primary, Jiang, Yija, primary, Di Micco, Patrizio, primary, Mateos, Borja, primary, Bielskutė, Stasė, primary, Riisnaes, Ruth, primary, Ferreira, Ana, primary, Miranda, Susana, primary, Crespo, Mateus, primary, Buroni, Lorenzo, primary, Ning, Jian, primary, Carreira, Suzanne, primary, Bräse, Stefan, primary, Jung, Nicole, primary, Gräßle, Simone, primary, Swain, Amanda, primary, Salvatella, Xavier, primary, Plymate, Stephen R., primary, Al-Lazikani, Bissan, primary, Long, Henry W., primary, Yuan, Wei, primary, Brown, Myles, primary, Cato, Andrew C.B., primary, de Bono, Johann S., primary, and Sharp, Adam, primary

Published
2024
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25. Supplementary Figure 8 from Thio-2 Inhibits Key Signaling Pathways Required for the Development and Progression of Castration-resistant Prostate Cancer

Author

Neeb, Antje, primary, Figueiredo, Ines, primary, Bogdan, Denisa, primary, Cato, Laura, primary, Stober, Jutta, primary, Jiménez-Vacas, Juan M., primary, Gourain, Victor, primary, Lee, Irene I., primary, Seeger, Rebecca, primary, Muhle-Goll, Claudia, primary, Gurel, Bora, primary, Welti, Jonathan, primary, Nava Rodrigues, Daniel, primary, Rekowski, Jan, primary, Qiu, Xintao, primary, Jiang, Yija, primary, Di Micco, Patrizio, primary, Mateos, Borja, primary, Bielskutė, Stasė, primary, Riisnaes, Ruth, primary, Ferreira, Ana, primary, Miranda, Susana, primary, Crespo, Mateus, primary, Buroni, Lorenzo, primary, Ning, Jian, primary, Carreira, Suzanne, primary, Bräse, Stefan, primary, Jung, Nicole, primary, Gräßle, Simone, primary, Swain, Amanda, primary, Salvatella, Xavier, primary, Plymate, Stephen R., primary, Al-Lazikani, Bissan, primary, Long, Henry W., primary, Yuan, Wei, primary, Brown, Myles, primary, Cato, Andrew C.B., primary, de Bono, Johann S., primary, and Sharp, Adam, primary

Published
2024
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26. Supplementary Materials and Methods from Thio-2 Inhibits Key Signaling Pathways Required for the Development and Progression of Castration-resistant Prostate Cancer

Author

Neeb, Antje, primary, Figueiredo, Ines, primary, Bogdan, Denisa, primary, Cato, Laura, primary, Stober, Jutta, primary, Jiménez-Vacas, Juan M., primary, Gourain, Victor, primary, Lee, Irene I., primary, Seeger, Rebecca, primary, Muhle-Goll, Claudia, primary, Gurel, Bora, primary, Welti, Jonathan, primary, Nava Rodrigues, Daniel, primary, Rekowski, Jan, primary, Qiu, Xintao, primary, Jiang, Yija, primary, Di Micco, Patrizio, primary, Mateos, Borja, primary, Bielskutė, Stasė, primary, Riisnaes, Ruth, primary, Ferreira, Ana, primary, Miranda, Susana, primary, Crespo, Mateus, primary, Buroni, Lorenzo, primary, Ning, Jian, primary, Carreira, Suzanne, primary, Bräse, Stefan, primary, Jung, Nicole, primary, Gräßle, Simone, primary, Swain, Amanda, primary, Salvatella, Xavier, primary, Plymate, Stephen R., primary, Al-Lazikani, Bissan, primary, Long, Henry W., primary, Yuan, Wei, primary, Brown, Myles, primary, Cato, Andrew C.B., primary, de Bono, Johann S., primary, and Sharp, Adam, primary

Published
2024
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27. Supplementary Figure 5 from Thio-2 Inhibits Key Signaling Pathways Required for the Development and Progression of Castration-resistant Prostate Cancer

Author

Neeb, Antje, primary, Figueiredo, Ines, primary, Bogdan, Denisa, primary, Cato, Laura, primary, Stober, Jutta, primary, Jiménez-Vacas, Juan M., primary, Gourain, Victor, primary, Lee, Irene I., primary, Seeger, Rebecca, primary, Muhle-Goll, Claudia, primary, Gurel, Bora, primary, Welti, Jonathan, primary, Nava Rodrigues, Daniel, primary, Rekowski, Jan, primary, Qiu, Xintao, primary, Jiang, Yija, primary, Di Micco, Patrizio, primary, Mateos, Borja, primary, Bielskutė, Stasė, primary, Riisnaes, Ruth, primary, Ferreira, Ana, primary, Miranda, Susana, primary, Crespo, Mateus, primary, Buroni, Lorenzo, primary, Ning, Jian, primary, Carreira, Suzanne, primary, Bräse, Stefan, primary, Jung, Nicole, primary, Gräßle, Simone, primary, Swain, Amanda, primary, Salvatella, Xavier, primary, Plymate, Stephen R., primary, Al-Lazikani, Bissan, primary, Long, Henry W., primary, Yuan, Wei, primary, Brown, Myles, primary, Cato, Andrew C.B., primary, de Bono, Johann S., primary, and Sharp, Adam, primary

Published
2024
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28. Supplementary Figure 6 from Thio-2 Inhibits Key Signaling Pathways Required for the Development and Progression of Castration-resistant Prostate Cancer

Author

Neeb, Antje, primary, Figueiredo, Ines, primary, Bogdan, Denisa, primary, Cato, Laura, primary, Stober, Jutta, primary, Jiménez-Vacas, Juan M., primary, Gourain, Victor, primary, Lee, Irene I., primary, Seeger, Rebecca, primary, Muhle-Goll, Claudia, primary, Gurel, Bora, primary, Welti, Jonathan, primary, Nava Rodrigues, Daniel, primary, Rekowski, Jan, primary, Qiu, Xintao, primary, Jiang, Yija, primary, Di Micco, Patrizio, primary, Mateos, Borja, primary, Bielskutė, Stasė, primary, Riisnaes, Ruth, primary, Ferreira, Ana, primary, Miranda, Susana, primary, Crespo, Mateus, primary, Buroni, Lorenzo, primary, Ning, Jian, primary, Carreira, Suzanne, primary, Bräse, Stefan, primary, Jung, Nicole, primary, Gräßle, Simone, primary, Swain, Amanda, primary, Salvatella, Xavier, primary, Plymate, Stephen R., primary, Al-Lazikani, Bissan, primary, Long, Henry W., primary, Yuan, Wei, primary, Brown, Myles, primary, Cato, Andrew C.B., primary, de Bono, Johann S., primary, and Sharp, Adam, primary

Published
2024
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29. Supplementary Table 7 from Thio-2 Inhibits Key Signaling Pathways Required for the Development and Progression of Castration-resistant Prostate Cancer

Author

Neeb, Antje, primary, Figueiredo, Ines, primary, Bogdan, Denisa, primary, Cato, Laura, primary, Stober, Jutta, primary, Jiménez-Vacas, Juan M., primary, Gourain, Victor, primary, Lee, Irene I., primary, Seeger, Rebecca, primary, Muhle-Goll, Claudia, primary, Gurel, Bora, primary, Welti, Jonathan, primary, Nava Rodrigues, Daniel, primary, Rekowski, Jan, primary, Qiu, Xintao, primary, Jiang, Yija, primary, Di Micco, Patrizio, primary, Mateos, Borja, primary, Bielskutė, Stasė, primary, Riisnaes, Ruth, primary, Ferreira, Ana, primary, Miranda, Susana, primary, Crespo, Mateus, primary, Buroni, Lorenzo, primary, Ning, Jian, primary, Carreira, Suzanne, primary, Bräse, Stefan, primary, Jung, Nicole, primary, Gräßle, Simone, primary, Swain, Amanda, primary, Salvatella, Xavier, primary, Plymate, Stephen R., primary, Al-Lazikani, Bissan, primary, Long, Henry W., primary, Yuan, Wei, primary, Brown, Myles, primary, Cato, Andrew C.B., primary, de Bono, Johann S., primary, and Sharp, Adam, primary

Published
2024
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30. Supplementary Table 4 from Thio-2 Inhibits Key Signaling Pathways Required for the Development and Progression of Castration-resistant Prostate Cancer

Author

Neeb, Antje, primary, Figueiredo, Ines, primary, Bogdan, Denisa, primary, Cato, Laura, primary, Stober, Jutta, primary, Jiménez-Vacas, Juan M., primary, Gourain, Victor, primary, Lee, Irene I., primary, Seeger, Rebecca, primary, Muhle-Goll, Claudia, primary, Gurel, Bora, primary, Welti, Jonathan, primary, Nava Rodrigues, Daniel, primary, Rekowski, Jan, primary, Qiu, Xintao, primary, Jiang, Yija, primary, Di Micco, Patrizio, primary, Mateos, Borja, primary, Bielskutė, Stasė, primary, Riisnaes, Ruth, primary, Ferreira, Ana, primary, Miranda, Susana, primary, Crespo, Mateus, primary, Buroni, Lorenzo, primary, Ning, Jian, primary, Carreira, Suzanne, primary, Bräse, Stefan, primary, Jung, Nicole, primary, Gräßle, Simone, primary, Swain, Amanda, primary, Salvatella, Xavier, primary, Plymate, Stephen R., primary, Al-Lazikani, Bissan, primary, Long, Henry W., primary, Yuan, Wei, primary, Brown, Myles, primary, Cato, Andrew C.B., primary, de Bono, Johann S., primary, and Sharp, Adam, primary

Published
2024
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31. Supplementary Table 2 from Thio-2 Inhibits Key Signaling Pathways Required for the Development and Progression of Castration-resistant Prostate Cancer

Author

Neeb, Antje, primary, Figueiredo, Ines, primary, Bogdan, Denisa, primary, Cato, Laura, primary, Stober, Jutta, primary, Jiménez-Vacas, Juan M., primary, Gourain, Victor, primary, Lee, Irene I., primary, Seeger, Rebecca, primary, Muhle-Goll, Claudia, primary, Gurel, Bora, primary, Welti, Jonathan, primary, Nava Rodrigues, Daniel, primary, Rekowski, Jan, primary, Qiu, Xintao, primary, Jiang, Yija, primary, Di Micco, Patrizio, primary, Mateos, Borja, primary, Bielskutė, Stasė, primary, Riisnaes, Ruth, primary, Ferreira, Ana, primary, Miranda, Susana, primary, Crespo, Mateus, primary, Buroni, Lorenzo, primary, Ning, Jian, primary, Carreira, Suzanne, primary, Bräse, Stefan, primary, Jung, Nicole, primary, Gräßle, Simone, primary, Swain, Amanda, primary, Salvatella, Xavier, primary, Plymate, Stephen R., primary, Al-Lazikani, Bissan, primary, Long, Henry W., primary, Yuan, Wei, primary, Brown, Myles, primary, Cato, Andrew C.B., primary, de Bono, Johann S., primary, and Sharp, Adam, primary

Published
2024
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32. Supplementary Figure 4 from Thio-2 Inhibits Key Signaling Pathways Required for the Development and Progression of Castration-resistant Prostate Cancer

Author

Neeb, Antje, primary, Figueiredo, Ines, primary, Bogdan, Denisa, primary, Cato, Laura, primary, Stober, Jutta, primary, Jiménez-Vacas, Juan M., primary, Gourain, Victor, primary, Lee, Irene I., primary, Seeger, Rebecca, primary, Muhle-Goll, Claudia, primary, Gurel, Bora, primary, Welti, Jonathan, primary, Nava Rodrigues, Daniel, primary, Rekowski, Jan, primary, Qiu, Xintao, primary, Jiang, Yija, primary, Di Micco, Patrizio, primary, Mateos, Borja, primary, Bielskutė, Stasė, primary, Riisnaes, Ruth, primary, Ferreira, Ana, primary, Miranda, Susana, primary, Crespo, Mateus, primary, Buroni, Lorenzo, primary, Ning, Jian, primary, Carreira, Suzanne, primary, Bräse, Stefan, primary, Jung, Nicole, primary, Gräßle, Simone, primary, Swain, Amanda, primary, Salvatella, Xavier, primary, Plymate, Stephen R., primary, Al-Lazikani, Bissan, primary, Long, Henry W., primary, Yuan, Wei, primary, Brown, Myles, primary, Cato, Andrew C.B., primary, de Bono, Johann S., primary, and Sharp, Adam, primary

Published
2024
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34. Polymers of Intrinsic Microporosity Containing [2.2]Paracyclophane Moieties: Synthesis and Gas Sorption Properties

Author

Li, Yuting, primary, Brückel, Julian, additional, Jereb, Marjan, additional, Zupanc, Anže, additional, Hirvonen, Sami‐Pekka, additional, Hietala, Sami, additional, Kemell, Marianna, additional, Wu, Yue, additional, Fuhr, Olaf, additional, Jansen‐van Vuuren, Ross D., additional, Carta, Mariolino, additional, and Bräse, Stefan, additional

Published
2024
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38. A Novel Carbazolophane: A Comparison of the Performance of Two Planar Chiral CP‐TADF Emitters

Author

Seibert, Jasmin, primary, Xu, Yan, additional, Hafeez, Hassan, additional, Podlech, Joachim, additional, Favereau, Ludovic, additional, Spuling, Eduard, additional, Waldhelm, Charlotte, additional, Nieger, Martin, additional, Fuhr, Olaf, additional, Hassan, Zahid, additional, Crassous, Jeanne, additional, Samuel, Ifor D. W., additional, Zysman‐Colman, Eli, additional, and Bräse, Stefan, additional

Published
2024
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40. A chemical probe for BAG1 targets androgen receptor-positive prostate cancer through oxidative stress signaling pathway

Author

Kuznik, Nane C., Solozobova, Valeria, Lee, Irene I., Jung, Nicole, Yang, Linxiao, Nienhaus, Karin, Ntim, Emmanuel A., Rottenberg, Jaice T., Muhle-Goll, Claudia, Kumar, Amrish Rajendra, Peravali, Ravindra, Gräßle, Simone, Gourain, Victor, Deville, Célia, Cato, Laura, Neeb, Antje, Dilger, Marco, Cramer von Clausbruch, Christina A., Weiss, Carsten, Kieffer, Bruno, Nienhaus, G. Ulrich, Brown, Myles, Bräse, Stefan, and Cato, Andrew C.B.

Published
2022
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45. Effect of tert-butyl substitution on controlling the orientation of TADF emitters in guest–host systems.

Author

Sahay, Prakhar, Crovini, Ettore, Stavrou, Kleitos, Zhang, Zhen, Nguyên, Bιave;nh Minh, Wagner, Daniel, Strohriegl, Peter, Bräse, Stefan, Monkman, Andrew, Zysman-Colman, Eli, and Brütting, Wolfgang

Abstract

Organic light-emitting diodes (OLEDs) using thermally activated delayed fluorescence (TADF) materials as emitters have been reported to achieve 100% internal quantum efficiency due to their ability to harvest both singlet and triplet excitons. This is due to the small singlet–triplet energy gap in the emitter material that allows reverse intersystem crossing of excitons formed in the non-emissive triplet state to be endothermally upconverted to the emissive singlet state. Compared to phosphorescent molecules, the less bulky TADF molecules show a stronger tendency for horizontal alignment in vacuum-deposited films, which leads to an enhancement of the light-outcoupling from the OLED. In this work, we compare how changes in the structure of a linear acceptor–donor–acceptor indolocarbazole–triazine TADF emitter with tert-butyl groups affect molecular alignment across a range of different host matrices. We discuss the effects of their molecular electrostatic potentials and inertial moments as well as the glass transition temperatures of the host matrices. We observe that our previously reported molecule ICzTRZ with tert-butyl substitution on the distal phenyl rings of the acceptor yields the strongest horizontal alignment and, accordingly, the highest external quantum efficiency in OLEDs. By contrast, the absence of tert-butyl groups within the emitter leads to significantly lower alignment. [ABSTRACT FROM AUTHOR]

Published
2024
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46. 2,1,3-Benzoselenadiazole as Mono- and Bidentate N-Donor for Heteroleptic Cu(I) Complexes: Synthesis, Characterization and Photophysical Properties.

Author

Ferraro, Valentina, Hoffmann, Fabian, Fuhr, Olaf, Luy, Burkhard, and Bräse, Stefan

Subjects
COPPER, CHARGE transfer, X-ray diffraction, PHOTOLUMINESCENT polymers, SCHIFF bases
Abstract

Mono- and binuclear Cu(I) complexes were isolated employing 2,1,3-benzoselenadiazole (BSeD) as the N-donor ligand, and triphenylphosphine or bis[(2-diphenylphosphino)phenyl] ether (DPEphos) as P-donors. Then, 77Se NMR was measured for the free ligand and the corresponding Cu(I) derivatives, and the related signal was downshifted by 12.86 ppm in the case of [Cu(BSeD)(PPh3)2(ClO4)], and around 15 ppm for the binuclear species. The structure of [Cu(BSeD)(PPh3)2(ClO4)] and [Cu2(μ2-BSeD)(DPEphos)2(ClO4)2] was confirmed by single-crystal X-ray diffraction. The geometry of the Cu(I) complexes was optimized through DFT calculations, and the nature of the Cu···O interaction was investigated through AIM analysis. The three Cu(I) complexes were characterized by intense absorption under 400 nm and, after being excited with blue irradiation, [Cu(BSeD)(PPh3)2(ClO4)] and [Cu2(μ2-BSeD)(PPh3)4(ClO4)2] exhibited weak red emissions centered at 700 nm. The lifetimes comprised between 121 and 159 μs support the involvement of triplet excited states in the emission process. The photoluminescent properties of [Cu(BSeD)(PPh3)2(ClO4)] were supported by TDDFT computations, and the emission was predicted at 710 nm and ascribed to a metal-to-ligand charge transfer (3MLCT) process, in agreement with the experimental data. [ABSTRACT FROM AUTHOR]

Published
2024
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47. Synthesis of Mono‐, Di‐, Tri‐, and Tetra‐cationic Pyridinium and Vinylpyridinium Modified [2.2]Paracyclophanes: Modular Receptors for Supramolecular Systems.

Author

Wang, Yichuan, Li, Yuting, Fuhr, Olaf, Nieger, Martin, Hassan, Zahid, and Bräse, Stefan

Subjects
PARACYCLOPHANES, PHOTOSENSITIVITY, AZOBENZENE, IRRADIATION, ENGINEERING
Abstract

In this report, a new series of mono‐, di‐, tri‐, and tetra‐cationic pyridinium and vinyl pyridinium‐modified [2.2]paracyclophanes as useful molecular tectons for supramolecular systems are described. Regioselective functionalization at specific positions, followed by resolution step and successive transformations through Pd‐catalyzed Suzuki‐Miyaura and Mizoroki‐Heck cross‐coupling chemistry furnish a series of modular PCP scaffolds. In our proof‐of‐concept study, on N‐methylation, the PCPs bearing (cationic) pyridyl functionalities were demonstrated as useful molecular receptors in host‐guest supramolecular assays. The PCPs on grafting with light‐responsive azobenzene (−N=N−) functional core as side‐groups impart photosensitivity that can be remotely transformed on irradiation, offering photo‐controlled smart molecular functions. Furthermore, the symmetrical PCPs bearing bi‐, and tetra‐pyridyl functionalities at the peripheries have enormous potential to serve as ditopic and tetratopic 3D molecular tectons for engineering non‐covalent supramolecular assemblies with new structural and functional attributes. [ABSTRACT FROM AUTHOR]

Published
2024
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