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Search for "distribution" in Full Text gives 583 result(s) in Beilstein Journal of Organic Chemistry. Showing first 200.
Substituent effects in N-acetylated phenylazopyrazole photoswitches
Beilstein J. Org. Chem. 2025, 21, 830–838, doi:10.3762/bjoc.21.66
- photostationary distribution (PSD) of the initial dark state could not be fully regenerated by photochemical means for all 33 PAPs (vide infra, ex-situ NMR measurements and thermal half-lifes). The recyclability of NH-PAPs was previously studied by Rustler et al. by altered irradiation with 365 and 420 or 455 nm
- 1H NMR spectrum. We compared these results to simply estimating the isomer distribution at the PSS (cf. Supporting Information File 1, section 3.1) from the UV–vis spectra and observed good agreement, meaning the results from UV–vis spectroscopy can be used for rough PSD estimation, due to good
- distribution of 98% Z by UV–vis and 96% Z by 1H NMR. EWGs, such as NAc-PAP-CF3, on the other hand, showed a lower PSD for the Z isomer of 83% by both UV–vis and 1H NMR spectroscopy. For NMe- and NAc-PAPs, we observed increased Z content to almost quantitative photoisomerization after 365 nm illumination for
4-(1-Methylamino)ethylidene-1,5-disubstituted pyrrolidine-2,3-diones: synthesis, anti-inflammatory effect and in silico approaches
Beilstein J. Org. Chem. 2025, 21, 817–829, doi:10.3762/bjoc.21.65
- interactions of these derivatives with the enzyme inducible nitric oxide synthase (iNOS), compared to dexamethasone used as a reference. Furthermore, ADMET (absorption, distribution, metabolism, excretion, and toxicity) predictions were performed to assess their drug-likeness and pharmacokinetic properties
- prediction of drug-like properties, in silico evaluations of ADMET (absorption, distribution, metabolism, excretion, and toxicity) characteristics of all potential drug candidates were conducted using the pkCSM online tool [28]. The resulting data are presented in Table 3. The absorption capability of the
- excellent when it falls within the range of 70% to 100% [29]. The data in Table 3 indicate that all studied compounds exhibit substantial absorption within the human intestines. In terms of distribution, key factors influencing the distribution of the compounds comprise the volume of distribution at steady
Photocatalyzed elaboration of antibody-based bioconjugates
Beilstein J. Org. Chem. 2025, 21, 616–629, doi:10.3762/bjoc.21.49
- stability, and/or a shorter ADC half-life [14]. Optimization of the drug/antibody ratio (DAR) and payload distribution/location thus becomes significant for ideal ADC design. Given the complexity of biological macromolecules, there are inherent limitations in terms of the types of reactions that can be used
Beyond symmetric self-assembly and effective molarity: unlocking functional enzyme mimics with robust organic cages
Beilstein J. Org. Chem. 2025, 21, 421–443, doi:10.3762/bjoc.21.30
- transform the ligands can result in changes in cage topology distribution [204]. Self-assembly can also prescribe limitations on the symmetry of cages [36]. Notably, Clever has recently reported the first Pd2(ABCD) MOC [205], which may signal the possibility of using low-symmetry cavities [206][207][208
- ]. In this approach, symmetric topologies undergo a natural symmetry-lowering process when the restricted angles possible in a polymacrocycle environment lead to non-symmetric conformations in the pursuit of equal strain distribution. In the case of cage 3e, the mixed pyridyl/aryl system results in a
Antibiofilm and cytotoxic metabolites from the entomopathogenic fungus Samsoniella aurantia
Beilstein J. Org. Chem. 2025, 21, 327–339, doi:10.3762/bjoc.21.23
- the samples and the control group was assessed through a two-tailed Student's t-test. The level of statistical significance was set at p < 0.05. The examination was conducted utilizing GraphPad Prism 9® (GraphPad Software, San Diego, CA, USA). Computational details The distribution of conformers was
Red light excitation: illuminating photocatalysis in a new spectrum
Beilstein J. Org. Chem. 2025, 21, 296–326, doi:10.3762/bjoc.21.22
- reaction. One of the most significant advantages is the superior light penetration of near-infrared light, which can reach deeper into the reaction mixture than blue light. In larger reaction volumes, where photon distribution becomes a limiting factor, near-infrared light penetrates approximately 23 times
Hydrogen-bonded macrocycle-mediated dimerization for orthogonal supramolecular polymerization
Beilstein J. Org. Chem. 2025, 21, 179–188, doi:10.3762/bjoc.21.10
- promising potential for designing stimuli-responsive and smart polymers in the future. ESIMS spectrum of an equimolar mixture of G1 and H1 in CHCl3/CH3CN (1:1, v/v), including calculated (blue) and experimental (red) isotopic distribution for [H12 + G12 − 2PF6−]2+. Calculated and found m/z = 2444.3373 and
Efficient synthesis of fluorinated triphenylenes with enhanced arene–perfluoroarene interactions in columnar mesophases
Beilstein J. Org. Chem. 2024, 20, 3263–3273, doi:10.3762/bjoc.20.270
- chain distribution had a net impact on both stability and nature of the mesophases. The versatility of this synthetic approach allows us to synthesize another set of mesomorphic compounds, based on a triphenylene core, 1,2,4-trifluoro-6,7,10,11-tetra(alkyloxy)-3-phenyltriphenylenes (PHn, and extended to
- -section of the columns) in order to maximize both the intermolecular interactions through the superimposition of fluoroarene segments and (alkylated) arene ones, partly similar to the crystal structure, and the homogeneous distribution of the chains around the columns, in agreement with the hexagonal
- compounds are also identical, independently of the chain length or the chain distribution, and the lattice expansion with temperature is not significative. However, the stacking appears to be less effective than for the Janus derivatives as the signal corresponding to core–core stacking is not as sharp and
Cyclodextrin-based rotaxanes for polymer materials: challenge on simultaneous realization of inexpensive production and defined structures
Beilstein J. Org. Chem. 2024, 20, 3026–3049, doi:10.3762/bjoc.20.252
- yield, and these were consistent with the general trend [14][68]. As reported here, a typical coverage-ratio control of the CD-based rotaxane framework has been implemented only at the level-containing distribution, and it has been challenging to realize a defined structure, such as the exact one or two
- acceptable to reduce the production costs, suggesting the industrial potential of this random modification protocol. As suggested by the recent study on the RCP made of crown ether-based [3]rotaxane crosslinker, the force distribution effect worked sufficiently to toughen RCPs, even when the translation
The charge transport properties of dicyanomethylene-functionalised violanthrone derivatives
Beilstein J. Org. Chem. 2024, 20, 2921–2930, doi:10.3762/bjoc.20.244
- –π interactions with the potential to form nanoscale pure and mixed domains in the bulk heterojunction on the length scale of the exciton diffusion length (5–15 nm), leading to an efficient exciton dissociation and charge generation [12]. Figure 3 gives an insight into the spatial distribution and
Synthesis and antimycotic activity of new derivatives of imidazo[1,2-a]pyrimidines
Beilstein J. Org. Chem. 2024, 20, 2806–2817, doi:10.3762/bjoc.20.236
- desired pharmacological properties. Therefore, the design and synthesis of new compounds of this class with improved ADMET (absorption, distribution, metabolism, excretion, toxicity) pharmacological properties is an urgent task. Molecular docking was carried out to identify potential binding positions of
Applications of microscopy and small angle scattering techniques for the characterisation of supramolecular gels
Beilstein J. Org. Chem. 2024, 20, 2608–2634, doi:10.3762/bjoc.20.220
A review of recent advances in electrochemical and photoelectrochemical late-stage functionalization classified by anodic oxidation, cathodic reduction, and paired electrolysis
Beilstein J. Org. Chem. 2024, 20, 2500–2566, doi:10.3762/bjoc.20.214
Catalysing (organo-)catalysis: Trends in the application of machine learning to enantioselective organocatalysis
Beilstein J. Org. Chem. 2024, 20, 2280–2304, doi:10.3762/bjoc.20.196
O,S,Se-containing Biginelli products based on cyclic β-ketosulfone and their postfunctionalization
Beilstein J. Org. Chem. 2024, 20, 2143–2151, doi:10.3762/bjoc.20.184
- products and publications as analyzed by Reaxys database. The search was performed using depicted substructures “on all atoms” (May 2024). Distribution of compounds 2a–r, 3–7 (log P (y)–MW (x)) through LLAMA software. The chemical structure of a representative compound 2m is shown. The general Biginelli
Understanding X-ray-induced isomerisation in photoswitchable surfactant assemblies
Beilstein J. Org. Chem. 2024, 20, 2005–2015, doi:10.3762/bjoc.20.176
- Gaussian distribution around the (polar) radius to incorporate polydispersity into the model. Data were fitted to the radii (both polar and equatorial for ellipsoidal form factors), shell thickness, scattering length density and length (for cylindrical form factors). The structure factor was fitted using
Allostreptopyrroles A–E, β-alkylpyrrole derivatives from an actinomycete Allostreptomyces sp. RD068384
Beilstein J. Org. Chem. 2024, 20, 1981–1987, doi:10.3762/bjoc.20.174
- and 3, their conformational ensembles, datasets of a structure and population of each conformer [25], were determined using a Spartan 24 parallel package conformational search tool (Wavefunction Inc, USA), followed by geometry optimization of the most weighted conformers (Boltzmann distribution weight
- lower to 0.004). Eleven and seven weighted conformers for compounds 2 and 3 were obtained, respectively, each forming equilibrium mixtures. The quantum chemical method for the calculation of conformer distribution was ωB97X-V/6-311+G(2df,2p)[6-311G*] [30]. The CPCM solvation model for methanol was used
Regioselective alkylation of a versatile indazole: Electrophile scope and mechanistic insights from density functional theory calculations
Beilstein J. Org. Chem. 2024, 20, 1940–1954, doi:10.3762/bjoc.20.170
- , implying a 7:1 distribution of isomers in solution. Concerning conditions A, compound 6 + Cs2CO3 was found to favor the deprotonated indazole with a free Cs+ ion by 8.6 kcal/mol (see Figure 3), however, when all ions are discrete (2 × Cs+ and CO32−) the reaction becomes endergonic by 6.9 kcal/mol
Novel oxidative routes to N-arylpyridoindazolium salts
Beilstein J. Org. Chem. 2024, 20, 1906–1913, doi:10.3762/bjoc.20.166
- structures demonstrating the electron density distribution in pyridoindazolium salts. Redox-interconversion between diarylamines A1–A3 and N-arylpyridoindazoliums S1–S3. Electrochemical approach to pyridoindazolium salts. Peak potential values for the reduction of salts S1–S3 (, V) and oxidation of the
Hetero-polycyclic aromatic systems: A data-driven investigation of structure–property relationships
Beilstein J. Org. Chem. 2024, 20, 1817–1830, doi:10.3762/bjoc.20.160
- , and because some of them contain more than one heteroatom, this resulted in an unequal distribution of the heteroatoms themselves. Thus, due to the design of the dataset construction, the relative prevalence is approximately 6:4:1:1 for B:N:O:S. COMPAS-2 comprises two datasets – COMPAS-2x and COMPAS
- demonstrates that increasing the diversity of conjugated cyclic building blocks does not have a notable impact on the relative distribution of molecular shapes. In contrast to their relatively high geometric similarity, the molecular properties of the two datasets vary substantially. We compared the
- distribution of the COMPAS-1 molecules (light blue) is contained within the distribution of the COMPAS-2 molecules (purple). In other words, the expansion of the building block library widens the property distributions towards both higher and lower energies, providing access to functional molecules with
Synthesis of polycyclic aromatic quinones by continuous flow electrochemical oxidation: anodic methoxylation of polycyclic aromatic phenols (PAPs)
Beilstein J. Org. Chem. 2024, 20, 1746–1757, doi:10.3762/bjoc.20.153
- due to gas bubbles forming at the electrodes, disrupting the even distribution of electric current and potentially affecting the reaction [42][43]. When the size of a bubble is comparable to the width of a microchannel, the bubble tends to remain in the electrochemical cell and inhibits the reaction
A fiber-optic spectroscopic setup for isomerization quantum yield determination
Beilstein J. Org. Chem. 2024, 20, 1684–1692, doi:10.3762/bjoc.20.150
- trans-azobenzene [15]. As the bands of cis- and trans-azobenzene overlap, irradiation results in a photostationary state (PSS) which is a mixture of the isomers. The distribution of the isomers at the PSS differs for irradiations at different wavelengths [16]. Irradiation at 340–350 nm, where the ratio
- with narrow bandwidths, the emission spectrum can be included in the rate equations. This correction is done by multiplying Equation 5 by the spectral distribution f(λ) of the light source and integrating over all wavelengths [45]: where Setup The UV–vis irradiation experiments were performed using a
- we did not find any significant changes between the quantum yields found using the measured emission spectra and the ones provided by the vendor, it is known that small variations in the LED spectral distribution can occur per lot [53]. Conclusion In this work, we report a simple setup for the
Polymer degrading marine Microbulbifer bacteria: an un(der)utilized source of chemical and biocatalytic novelty
Beilstein J. Org. Chem. 2024, 20, 1635–1651, doi:10.3762/bjoc.20.146
- novelty. In this review, we summarize the distribution of Microbulbifer bacteria, activities of the various polymer degrading enzymes that these bacteria produce, and an up-to-date summary of the natural products that have been isolated from Microbulbifer strains. We argue that these bacteria have been
- between polybrominated phenol biosynthetic enzymes in diverse marine microbial genera will undoubtedly complement the wide distribution of these natural products in the marine metabolome. All marine bacteria discussed in this section are members of commensal or symbiotic microbiomes of marine
- discovery from the Microbulbifer genus. Oceanic distribution and marine holobiont sources of Microbulbifer strains described in the literature. The chemical structure of agarose with the key β-1,4 linkage denoted. The chemical structure of the biopolymer alginate. The chemical structure of chitin. Chemical
Generation of multimillion chemical space based on the parallel Groebke–Blackburn–Bienaymé reaction
Beilstein J. Org. Chem. 2024, 20, 1604–1613, doi:10.3762/bjoc.20.143
- yellow. Distribution of maximal values among pairwise-calculated Tanimoto similarities T (MFP2 fingerprints [46]) of extended Bemis–Murcko scaffolds for the generated chemical space members (5.60 Mln. scaffolds) to the extended Bemis–Murcko scaffolds of A) ChEMBL compounds (v. 33); B) PubChem compounds
Mining raw plant transcriptomic data for new cyclopeptide alkaloids
Beilstein J. Org. Chem. 2024, 20, 1548–1559, doi:10.3762/bjoc.20.138
- transcriptomic data sets, we uncover the potential distribution of split burpitide precursor peptides in Streptophyta. Metabolomic analysis of target plants confirms our bioinformatic predictions of new cyclopeptide alkaloids from both known and new sources. Keywords: burpitides; natural products; plants; RiPPs
- (HMM) for split burpitide precursor peptides. Using this approach, we assembled 700 transcriptomes and used predicted precursor peptide diversity for target discovery of new cyclopeptide alkaloids. Additionally, metabolomic analysis revealed the tissue distribution of these molecules across select
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