26 papers · ranked by Valyu relevance
Richard R. Stein, Marianne Fouché, Jeffrey D. Kearns, Hans-Joerg Roth
'Hans-Joerg Roth'] There is an increasing interest to develop therapeutics that modulate challenging or undruggable target proteins via a mechanism that involves ternary complexes. In general, such compounds can be characterized by their direct affinities to a chaperone and a target protein and by their degree of…
Arjun Rao, Tin M. Tunjic, Michael Brunsteiner, Michael Müller + 2 more
Proximity-inducing compounds (PICs) are an emergent drug technology through which a protein of interest (POI), often a drug target, is brought into the vicinity of a second protein which modifies the POI’s function, abundance or localisation, giving rise to a therapeutic effect. One of the best-known examples for such…
Claudia Diehl, Alessandra Salerno, Alessio Ciulli
Dynamic combinatorial chemistry (DCC) leverages a reversible reaction to generate compound libraries from constituting building blocks under thermodynamic control. The position of this equilibrium can be biased by addition of a target macromolecule towards enrichment of bound ligands. While DCC has been applied to…
Bernat Espigulé
A ternary complex tree related to the golden ratio is used to show how the theory of complex trees works. We use the topological set of this tree to obtain a parametric family of trees in one complex variable. Even though some real ferns and leaves are reminiscent to elements of our family of study, here we only…
Yuliang Yan, Shuo Yan, Haochun Tang, Yiqin Sun + 1 more
Molecular glue degraders have emerged as a promising strategy for targeted protein degradation by inducing ternary complex formation between an E3 ubiquitin ligase and a target protein. Despite their therapeutic potential, computational design of molecular glues remains largely unexplored. Unlike conventional…
Ahmed A. El-Sherif, Mohamed R. Shehata, Mohamed M. Shoukry, Mohammad H. Barakat
'Mohammad H. Barakat'] Thermodynamic parameters for protonation of 1,4-bis(3-aminopropyl)-piperazine (BAPP) and its metal complexation with some divalent metal ions were determined in aqueous solution at constant ionic strength (0.1 M NaNO3) using a potentiometric technique. The order of -ΔG0 and -ΔH0 was found to obey…
Apoorva Mathur, Mariona Alegre Canela, Max von Graevenitz, Chiara Gerstner + 1 more
By stabilizing weak and transient protein-protein interactions (PPIs), molecular glues address the challenge of targeting proteins previously considered undruggable. Rapamycin and WDB002 are molecular glues that bind to FK506-binding protein (FKBP12) and target the FKBP12 rapamycin-associated protein (FRAP) and the…
Michael J. Roy, Sandra Winkler, Scott J. Hughes, Claire Whitworth + 4 more
Bifunctional degrader molecules, known as proteolysis-targeting chimeras (PROTACs), function by recruiting a target to an E3 ligase, via a target:PROTAC:ligase ternary complex. Despite the importance of this key intermediate species, no method to monitor ternary complex kinetics has been reported, and it remains to be…
Hongtao Zhao, Stefan Schiesser, Christian Tyrchan, Werngard Czechtizky
Proteolysis targeting chimeras (PROTACs) are bifunctional small molecules that recruit an E3 ligase to a target protein, leading to ubiquitin transfer and subsequent proteasomal degradation. The formation of ternary complexes is a crucial step in PROTAC-induced protein degradation, and gaining structural insights is…
Authors not listed
Protein-protein interactions (PPIs) play an essential role in biological processes. Molecules that stabilize or induce PPIs in ternary complexes have received growing attention for their therapeutic potential in engaging ’undruggable’ targets and their high selectivity. Here, we investigate the kinetics and thermody-…
Yang Li, Zuohang Qu, Lizhi Jiang, Lijing Tang + 2 more
Douglass’ Cooperativity α and Ciulli’s Cooperativity α in induced-proximity systems, remains controversial with paradoxes such as path-dependent metrics and apparent universal negative Cooperativity. We noticed that in “partial-embedded” model, a substantial portion of giant ligand remains exposed outside and does not…
Guilherme Castro, Alessio Ciulli
Cooperativity is an important parameter to understand the ternary complexes formed by protein degraders. We developed fluorine NMR competition binding experiments to determine cooperativity of PROTACs. We show applicability to estimate both positive and negative cooperativity, also with homo-dimerizers, and highlight…
Yang-Yang Ma, Wen-Xian Li, Yu-Shan Zheng, Jin-Rong Bao + 5 more
'Li-Na Feng' 'Kui-Suo Yang' 'Yan Qiao' 'An-Ping Wu'] Two novel core-shell structure ternary terbium composites SiO2(600)@Tb(MABA-Si)·L(L:dipy/phen) nanometre luminescence materials were prepared by ternary terbium complexes Tb(MABA-Si)·L2·(ClO4)3·2H2O shell grafted onto the surface of SiO2 microspheres. And…
Lavanya Kumar, Sibananda Gourisankar Dash, Katarina Leko, Damian Trzybiński + 3 more
Discovery of a halogen-bonded ternary cocrystal of 1,3,5-trifluoro-2,4,6-triodobenzene with pyrazine and triphenylphosphine sulfide has revealed a complex landscape of multicomponent phases, all achievable by mechanochemical interconversion. The observed solid-state reaction pathways were explained by periodic…
Kiril B. Gavazov, Petya V. Racheva, Antoaneta D. Saravanska, Galya K. Toncheva + 2 more
'Galya K. Toncheva' 'Vasil B. Delchev' 'Mannar R. Maurya'] Two new vanadium (V) complexes involving 6-hexyl-4-(2-thiazolylazo)resorcinol (HTAR) and tetrazolium cation were studied. The following commercially available tetrazolium salts were used as the cation source: tetrazolium red…
Viktor Abramov, Olga Liivapuu
We propose a notion of a ternary skew-symmetric covariant tensor of 3rd order, consider it as a 3-dimensional matrix and study a tendimensional complex space of these tensors. We split this space into a direct sum of two five-dimensional subspaces and in each subspace there is an irreducible representation of the…
Viktor Abramov
We study a ternary algebra of third-order hypermatrices, where by hypermatrix we mean a complex-valued quantity with three indices Tijk. Ternary multiplications of hypermatrices have the property of generalized associativity. We introduce the concepts of q-cyclic and q¯-cyclic traceless hypermatrix, where q is a…
Matthew Cliffe
Metal thiocyanates are some of the earliest reported molecular framework materials and adopta diverse range of structures. This review describes the structures, properties and syntheses ofthe known binary and ternary thiocyanates. It provides a categorization of their diverse structures,and connects them to the…
Rakesh Mukherjee, Merry Mitra, Križan Jurinović, Jordan Juritz + 1 more
On-demand assembly of arbitrary, sequence-defined polymers from a pool of monomers is a major challenge in modern chemistry, towards which limited progress has been made. By contrast, biological systems routinely use information-bearing DNA and RNA templates to catalytically synthesize a precise, far-from-equilibrium…
Charalampos Triantis, Antonio Shegani, Christos Kiritsis, Catherine P. Raptopoulou + 4 more
'Catherine P. Raptopoulou' 'Vassilis Psycharis' 'Maria Pelecanou' 'Ioannis Pirmettis' 'Minas Papadopoulos'] In the title rhenium(I) tricarbonyl complex with triphenylarsane and deprotonated quinaldic acid ligands, the ReI atom is in an octahedral coordination. Weak C-H⋯O interactions lead to a three-dimensional…
Anton Petrovich Novikov, Mikhail Alexandrovich Volkov, Attila Bende, Mihai V. Putz
'Mihai V. Putz'] In this work, O- and N-N-bridging complexes of technetium (V), previously known only for rhenium, were obtained for the first time. Tc(V) complexes with pyridazine (pyd), 1,2,4-triazole (trz), 3,5-dimethylpyrazole (dmpz) and pyrimidine (pyr) were obtained. In three complexes [{TcOCl2}2(μ-O)(μ-pyd)2]…
Steven Sittel, Dimitri Zorn, Alexandra König, Jonas Marcel Grenz + 3 more
Redox and excited state properties of classical organic and precious metal charge-transfer (CT) photocatalysts can be tuned by substituent effects-however, not independently, as redox and chromophore units are strongly entangled. In contrast, substituent effects should selectively address electrochemical properties of…
Vito Genna, Guillem Portella, Alba Sala, Montserrat Terrazas + 12 more
By combining in-silico, biophysical and in-cellulo experiments, we decipher the topology, physical and potential biological properties of hybrid-parallel nucleic acids triplexes; an elusive structure at the basis of life. We found that hybrid triplex topology follows a stability order: r(Py)-d(Pu)·r(Py)>…
Aravindhan Ganesan, J. Dreyer, Feng Wang, Jaakko Akola + 1 more
'Julen Larrucea'] The study combines density functional theory calculations and Car-Parrinello molecular dynamics (CPMD) simulations to investigate the structures of phenylalanine-copper (II) ([Phe-Cu]2+) complexes and the micro-solvation processes. The structures of the [Phe-Cu]2+ complex with up to four water…
David P. Mills, Peter Evans
The f-block chemistry of phospholyl and arsolyl ligands, heavier p-block analogues of substituted cyclopentadienyls (CpR, C5R5) where one or more CR groups are replaced by P or As atoms, is less developed than for lighter isoelectronic C5R5 rings. Heterocyclopentadienyl complexes can exhibit properties that complement…
Adrien Marchand, Frédéric Rosu, Renato Zenobi, Valérie Gabelica
As the idea that G-quadruplex nucleic acid structures are involved in cellular processes is gaining support, it becomes important to develop ligands that specifically target G-quadruplexes. However, ligand design is complicated because there are multiple G-quadruplex target sequences, some sequences are polymorphic…