A5032371170- Crystallization and Solubility Studies
- X-ray Diffraction in Crystallography
- Immune Cell Function and Interaction
- Molecular Sensors and Ion Detection
- Metal-Catalyzed Oxygenation Mechanisms
- Crystallography and molecular interactions
- Synthesis and characterization of novel inorganic/organometallic compounds
- Photosynthetic Processes and Mechanisms
- Porphyrin and Phthalocyanine Chemistry
- Cyclopropane Reaction Mechanisms
- Peroxisome Proliferator-Activated Receptors
- N-Heterocyclic Carbenes in Organic and Inorganic Chemistry
- Supramolecular Chemistry and Complexes
- Protein Structure and Dynamics
- Cancer Immunotherapy and Biomarkers
- Asymmetric Synthesis and Catalysis
- Cancer therapeutics and mechanisms
- Phenothiazines and Benzothiazines Synthesis and Activities
- Catalytic Alkyne Reactions
- Coordination Chemistry and Organometallics
- Rheumatoid Arthritis Research and Therapies
- Quinazolinone synthesis and applications
- Synthesis and Properties of Aromatic Compounds
- Organoboron and organosilicon chemistry
- Catalytic C–H Functionalization Methods
Heidelberg University
2012-2025
Goethe University Frankfurt
2005-2007
Max Planck Institute of Biophysics
2005
University of Edinburgh
2001
The φ,ψ backbone angle distribution of small homopolymeric model peptides is investigated by a joint molecular dynamics (MD) simulation and heteronuclear NMR study. Combining the accuracy measured scalar coupling constants atomistic detail all-atom MD simulations with explicit solvent, thermal populations peptide conformational states are determined an uncertainty <5 %. Trialanine samples mainly (∼90%) poly-l-proline II helix-like structure, some (∼10%) β extended but no αR helical...
Abstract Mechanically interlocked structures, such as catenanes and rotaxanes, are fascinating synthetic targets some used for molecular switches machines. Today, the vast majority of catenated structures built upon macrocycles only a very few examples three-dimensional shape-persistent organic cages forming have been reported. However, catenation in all these cases was based on thermodynamically favoured π – π- stacking under certain reaction conditions. Here, we show that catenane...
Abstract Aromaticity in organic molecules is well defined, but its role metal-only rings remains controversial. Here we introduce a supramolecular stabilization approach of cationic {Bi 4 } rhomboid within the symmetric charge sphere two bowl-shaped dianionic calix[4]pyrrolato indinates. Crystallographic and spectroscopic characterization, quantum chemical analysis magnetically induced ring currents indicate σ-aromaticity formally tetracationic 16-valence electron [Bi ] 4+ ring....
Abstract The present work describes the reaction of triplet dioxygen with porphyrinogenic calix[4]pyrrolato aluminates to alkylperoxido in high selectivity. Multiconfigurational quantum chemical computations disclose mechanism for this spin‐forbidden process. Despite a negligible spin–orbit coupling constant, intersystem crossing (ISC) is facilitated by singlet and state degeneracy spin–vibronic coupling. formed peroxides are stable toward external substrates but undergo an unprecedented...
Objectives Rheumatic immune-related adverse events (irAE) such as (poly)arthritis in patients undergoing immune checkpoint inhibitor (ICI) treatment pose a major clinical challenge. ICI therapy improves CD8 + T cell (CD8) function, but contributes to chronic inflammation autoimmune arthritis (AA). Thus, we investigated whether functional and metabolic changes explain the development of musculoskeletal irAE ICI-treated patients. Methods Peripheral obtained from with without irAEs AA history...
Rheumatoid arthritis (RA) CD8+ T cells maintain their effector proinflammatory phenotype by changing metabolism toward aerobic glycolysis. However, massive energy and biosynthesis needs may require additional substrates other than glucose. Since systemic alterations in lipid have been reported RA patients, we explored the role of fatty acid (FA) to identify potential targets curb potential.The expression FA metabolism-related genes was analyzed for total cell subsets data patients healthy...
PSMA-617 is recognized as a benchmark ligand for prostate-specific membrane antigen (PSMA) owing to its broad utilization in prostate cancer (PCa) targeted radionuclide therapy. In this study, the structure–activity relationships (SAR) of and two novel analogs featuring modified linkers were investigated. compounds P17 P18, 2-naphthyl-l-Ala moiety was replaced with less lipophilic 3-styryl-l-Ala while cyclohexyl ring P18 phenyl group. The first ever crystal structure PSMA/PSMA-617 complex...
1,5-Diynes bearing two terminal alkyne functionalities are converted into highly reactive naphthyl cation intermediates by a gold(I) catalyst with sterically demanding ligand. This electrophilic intermediate is utilized for the abstraction of halogens from appropriate solvents (e.g., DCE).
Reacting (NHC)(cyclopropenyl)gold(I) complexes with cationic gold [(IPr)AuX] afforded extremely reactive allylium-1,1-diido-bridged digold intermediates. We prove the existence and constitution of this structure FT-ICR-MS/MS, NMR, UV–vis–NIR experiments isolated nucleophilic addition product [(Me)(Ph)(CCHC){Au(IPr)}2(SOMe2)]NTf2 DMSO. Our computational investigation unveiled that bonding situation μ-allylium-1,1-diido domain was best described as a three-center–four-electron bond π-backbond....
Reconciliation of apparently contradictory experimental results obtained on the quinol:fumarate reductase, a diheme-containing respiratory membrane protein complex from Wolinella succinogenes, was previously by proposal so-called "E pathway hypothesis." According to this hypothesis, transmembrane electron transfer via heme groups is strictly coupled cotransfer protons transiently established thought contain side chain residue Glu-C180 as most prominent component. Here we demonstrate that,...
Unsymmetrical is beautiful: Enzymatic desymmetrization offers a mild route to chiral synthons with, in principle, 100 % yield and absolute optical purity. The technique has been applied bicyclic β-diketones for the first time, through novel enzymatic retro-Claisen reaction, cyclic keto acids up 91 94 ee (see scheme, step a).
A concise synthetic route towards a new family of phosphorus-containing polycyclic aromatic hydrocarbons starting from the versatile acridophosphine has been established. The structural and optoelectronic properties these compounds were efficiently modulated through derivatization phosphorus center. X-ray crystallographic analysis, UV/Vis spectroscopic, electrochemical studies supported by DFT calculations identified considerable potential scaffolds for development organophosphorus...
The species-rich and diverse genus Pimpinella is mainly distributed in Europe Asia; a few species occur Africa. Yet, the Javanian Pimpinella, P. pruatjan, which has been used as an aphrodisiac Indonesian traditional medicine, was studied for first time context of chemical composition, well phylogeny analysis antimicrobial activity. We examined composition essential oil (EO) from aerial parts pruatjan by gas liquid chromatography-mass spectrometry (GLC-MS). main component EO (Z)-γ-bisabolene....
Abstract 8‐Nitro‐4 H ‐benzo[ e ][1,3]thiazinones (BTZs) are potent in vitro antimycobacterial agents. New chemical transformations, viz . dearomatization and decarbonylation, of two BTZs their influence on the compounds’ properties described. Reactions 8‐nitro‐2‐(piperidin‐1‐yl)‐6‐(trifluoromethyl)‐4 ][1,3]thiazin‐4‐one clinical drug candidate BTZ043 with Grignard reagent CH 3 MgBr afford corresponding dearomatized stable 4,5‐dimethyl‐5 ‐ 4,7‐dimethyl‐7 ][1,3]thiazines. These methine...
Durch enzymatische Desymmetrisierung sind unter milden Bedingungen chirale Synthesebausteine in prinzipiell 100 % Ausbeute und mit absoluter optischer Reinheit zugänglich. Die Methode wurde erstmals auf bicyclische β-Diketone angewandt, wobei einer neuartigen enzymatischen Retro-Claisen-Reaktion cyclische Oxosäuren bis zu 91 94 ee erhalten wurden (siehe Schema, Schritt a).
Abstract Die vorliegende Arbeit beschreibt die Reaktion von Triplett‐Disauerstoff mit den porphyrinogenen Calix[4]pyrrolatoaluminaten hin zu Alkylperoxidoaluminaten hoher Selektivität. Multikonfigurationsquantenchemische Berechnungen beleuchten spinverbotenen Prozess. Ungeachtet einer vernachlässigbaren Spin‐Bahn‐Kopplungskonstante wird Interkombination (intersystem crossing) durch Entartung des Singulett‐ und Triplett‐Zustands sowie spinvibronische Kopplung ermöglicht. gebildeten Peroxide...
Objectives A timely diagnosis is imperative for curing cancer. However, in patients with rheumatic musculoskeletal diseases (RMDs) or paraneoplastic syndromes, misleading symptoms frequently delay cancer diagnosis. As metabolic remodelling characterises both and RMD, we analysed if a signature can indicate paraneoplasia (PN) reveal concomitant RMD. Methods Metabolic alterations the sera of rheumatoid arthritis (RA) (n=56) without (n=52) history invasive were quantified by nuclear magnetic...
<h3>Background:</h3> Immune checkpoint-Inhibitors (ICIs) have significantly improved cancer outcome in several entities, including the non-small cell lung (NSCLC). However, associated immune-related adverse events (irAEs) can be limiting for further ICI use. While most irAEs resolve after short-term glucocorticoid therapy, rheumatic - occurring frequently (5-15%) patients tend to follow a chronic course with recurrent flares, thus posing relevant challenge both rheumatologists and...
Abstract Objectives RA CD8 + T-cells (CD8) maintain their effector pro-inflammatory phenotype by changing metabolism towards aerobic glycolysis. However, massive energetic and biosynthetic needs may require additional substrates to furnish this high demand. Since systemic alterations in lipid have been reported patients, we explored the role of fatty acid (FA) identify potential targets curb potential. Methods The expression FA metabolism-related genes was analyzed for total CD8-subsets from...