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Heterotetracenes: Flexible Synthesis and in Silico Assessment of the Hole-Transport Properties

Abstract (Expand)

Thienoacenes and furoacenes are among the most frequent molecular units found in organic materials. The efficient synthesis of morphologically different heteroacenes and the rapid determination of their … solid‐state and electronic properties are still challenging tasks, which slow down progress in the development of new materials. Here, we report a flexible and efficient synthesis of unprecedented heterotetracenes based on a platinum‐ and gold‐catalyzed cyclization–alkynylation domino process using EthynylBenziodoXole (EBX) hypervalent iodine reagents in the key step. The proof‐of‐principle in silico estimation of the synthesized tetracenes’ charge transport properties reveals their strong dependence on both the position and nature of the heteroatoms in the ring system. A broad range of mobility is predicted, with some compounds displaying performance potentially comparable to that of state‐of‐the‐art electronic organic materials.

Authors: Yifan Li, Ganna Gryn'ova, Felipe Saenz, Xavier Jeanbourquin, Kevin Sivula, Clémence Corminboeuf, Jérôme Waser

Date Published: 12th Jun 2017

Publication Type: Journal

Kinetics for Drug Discovery: an industry-driven effort to target drug residence time

Abstract (Expand)

A considerable number of approved drugs show non-equilibrium binding characteristics, emphasizing the potential role of drug residence times for in vivo efficacy. Therefore, a detailed understanding … of the kinetics of association and dissociation of a target–ligand complex might provide crucial insight into the molecular mechanism-of-action of a compound. This deeper understanding will help to improve decision making in drug discovery, thus leading to a better selection of interesting compounds to be profiled further. In this review, we highlight the contributions of the Kinetics for Drug Discovery (K4DD) Consortium, which targets major open questions related to binding kinetics in an industry-driven public-private partnership.

Authors: Doris A. Schuetz, Wilhelmus Egbertus Arnout de Witte, Yin Cheong Wong, Bernhard Knasmueller, Lars Richter, Daria B. Kokh, S. Kashif Sadiq, Reggie Bosma, Indira Nederpelt, Laura H. Heitman, Elena Segala, Marta Amaral, Dong Guo, Dorothee Andres, Victoria Georgi, Leigh A. Stoddart, Steve Hill, Robert M. Cooke, Chris De Graaf, Rob Leurs, Matthias Frech, Rebecca C. Wade, Elizabeth Cunera Maria de Lange, Adriaan P. IJzerman, Anke Müller-Fahrnow, Gerhard F. Ecker

Date Published: 1st Jun 2017

Publication Type: Journal

A unique profilin-actin interface is important for malaria parasite motility

Abstract (Expand)

Author summary The malaria parasite Plasmodium has two invasive forms that migrate across different tissue barriers, the ookinete and the very rapidly migrating sporozoite. Previous work has shown that … the motility of these and related parasites (e.g. Toxoplasma gondii) depends on a highly dynamic actin cytoskeleton and retrograde flow of surface adhesins. These unusual actin dynamics are due to the divergent structure of protozoan actins and the actions of actin-binding proteins, which can have non-canonical functions in these parasites. Profilin is one of the most important and most investigated actin-binding proteins, which binds ADP-actin and catalyzes ADP-ATP exchange to then promote actin polymerization. Parasite profilins bind monomeric actin and contain an additional domain compared to canonical profilins. Here we show that this additional domain of profilin is critical for actin binding and rapid sporozoite motility but has little impact on the slower ookinete. Sporozoites of a parasite line carrying mutations in this domain cannot translate force production and retrograde flow into optimal parasite motility. Using molecular dynamics simulations, we find that differences between mutant parasites in their capacity to migrate can be traced back to a single hydrogen bond at the actin-profilin interface.

Authors: Catherine A. Moreau, Saligram P. Bhargav, Hirdesh Kumar, Katharina A. Quadt, Henni Piirainen, Léanne Strauss, Jessica Kehrer, Martin Streichfuss, Joachim P. Spatz, Rebecca C. Wade, Inari Kursula, Friedrich Frischknecht

Date Published: 26th May 2017

Publication Type: Journal

Evolution of an intricate J-protein network driving protein disaggregation in eukaryotes.

Abstract

Not specified

Authors: Nadinath B Nillegoda, Antonia Stank, Duccio Malinverni, Niels Alberts, Anna Szlachcic, Alessandro Barducci, Paolo De Los Rios, Rebecca C Wade, Bernd Bukau

Date Published: 15th May 2017

Publication Type: Journal

Generalised model-independent characterisation of strong gravitational lenses. I. Theoretical foundations

Abstract

Not specified

Author: J. Wagner

Date Published: 1st May 2017

Publication Type: Journal

A Critical Review on the Use of Support Values in Tree Viewers and Bioinformatics Toolkits

Abstract

Not specified

Authors: Lucas Czech, Jaime Huerta-Cepas, Alexandros Stamatakis

Date Published: 22nd Mar 2017

Publication Type: Journal

Chroman-4-One Derivatives Targeting Pteridine Reductase 1 and Showing Anti-Parasitic Activity

Abstract

Not specified

Authors: Flavio Di Pisa, Giacomo Landi, Lucia Dello Iacono, Cecilia Pozzi, Chiara Borsari, Stefania Ferrari, Matteo Santucci, Nuno Santarem, Anabela Cordeiro-da-Silva, Carolina Moraes, Laura Alcantara, Vanessa Fontana, Lucio Freitas-Junior, Sheraz Gul, Maria Kuzikov, Birte Behrens, Ina Pöhner, Rebecca Wade, Maria Costi, Stefano Mangani

Date Published: 1st Mar 2017

Publication Type: Journal

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