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Search for "ADME" in Full Text gives 15 result(s) in Beilstein Journal of Organic Chemistry.
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
Computational toolbox for the analysis of protein–glycan interactions
Beilstein J. Org. Chem. 2024, 20, 2084–2107, doi:10.3762/bjoc.20.180
- tool used to identify energetically favourable binding sites, known as molecular interaction fields (MIFs), on molecules with known structures. GRID has various applications, including ADME prediction, site of metabolism prediction, ligand-based and structure-based design, pharmacophore elucidation
The Groebke–Blackburn–Bienaymé reaction in its maturity: innovation and improvements since its 21st birthday (2019–2023)
Beilstein J. Org. Chem. 2024, 20, 1839–1879, doi:10.3762/bjoc.20.162
On drug discovery against infectious diseases and academic medicinal chemistry contributions
Beilstein J. Org. Chem. 2022, 18, 1355–1378, doi:10.3762/bjoc.18.141
- of work. Then, the necessary feedback from the assays along with quite a few controls and further evaluations (i.e., from ligand binding thermodynamics, if the target is known, to cellular toxicity and all the way to early ADME) will also take some time. In other words, organic synthesis remains one
Sustainable manganese catalysis for late-stage C–H functionalization of bioactive structural motifs
Beilstein J. Org. Chem. 2021, 17, 1733–1751, doi:10.3762/bjoc.17.122
- electron-rich benzylic position, rationalizing the involvement of electrophilic metallonitrene intermediate 18A. Manganese-catalyzed late-stage C–H methylation The incorporation of methyl groups has the potential to manipulate absorption, distribution, metabolism, and excretion (ADME), solubility, and
Synthesis of trifluoromethyl ketones by nucleophilic trifluoromethylation of esters under a fluoroform/KHMDS/triglyme system
Beilstein J. Org. Chem. 2021, 17, 431–438, doi:10.3762/bjoc.17.39
- their biological properties, bioavailability, and ADME [7][8]. While tremendous methodologies have been developed for the synthesis of organofluorine compounds [9][10], many of the laboratory methods are not always suitable for industrial production in terms of their synthetic complexity, handling, and
An improved, scalable synthesis of Notum inhibitor LP-922056 using 1-chloro-1,2-benziodoxol-3-one as a superior electrophilic chlorinating agent
Beilstein J. Org. Chem. 2019, 15, 2790–2797, doi:10.3762/bjoc.15.271
- Bictash of the ARUK UCL DDI Screening and Pharmacology team for Notum inhibition data. We thank Abil Aliev and Kersti Karu at the UCL Department of Chemistry for spectroscopic and analytical services. Mouse PK studies were performed by Pharmidex (London, UK) and ADME studies reported in this work were
Targeting the Pseudomonas quinolone signal quorum sensing system for the discovery of novel anti-infective pathoblockers
Beilstein J. Org. Chem. 2018, 14, 2627–2645, doi:10.3762/bjoc.14.241
- into the focus [89]. Due to the complex nature of virulence phenotype assays as well as ADME/T testing cascades assembling the required teams, expertise, and resources might be a challenge especially for academic groups. Hence, often proclaimed drug discovery timelines for target-to-candidate projects
On the design principles of peptide–drug conjugates for targeted drug delivery to the malignant tumor site
Beilstein J. Org. Chem. 2018, 14, 930–954, doi:10.3762/bjoc.14.80
- diminishing expressed nucleoside receptors responsible for the cell uptake of gemcitabine [6]. Additionally, chemotherapy with anticancer agents is often hampered by their poor aqueous solubility, low oral bioavailability and metabolic instability. These drawbacks are linked to the unfavorable ADME
- , occurring via urine. Therefore, most conventional cytotoxic agents applied in chemotherapy lack optimum pharmacokinetic properties (ADME) and thus are not very effective to treat malignancies. Moreover, despite the intensive research to construct new cytotoxic drugs, survival rates in most cancers remain
Computational methods in drug discovery
Beilstein J. Org. Chem. 2016, 12, 2694–2718, doi:10.3762/bjoc.12.267
- methods are discussed. Advances in virtual high-throughput screening, protein structure prediction methods, protein–ligand docking, pharmacophore modeling and QSAR techniques are reviewed. Keywords: ADME; computer-aided drug design; docking; free energy; high-throughput screening; LBDD; lead optimization
- structure prediction tools that are routinely used in structure-based drug discovery, widely used docking algorithms, scoring functions, virtual high-throughput screening, lead optimization and methods of assessment of ADME properties of drugs. Review Structure-based drug discovery (SBDD) If the three
Three new trixane glycosides obtained from the leaves of Jungia sellowii Less. using centrifugal partition chromatography
Beilstein J. Org. Chem. 2016, 12, 674–683, doi:10.3762/bjoc.12.68
- complexity, and frequently have more advantageous ADME/T properties [18]. Compared to other chromatographic methods, centrifugal partition chromatography (CPC) is compatible with green chemistry criteria since it does not use any polluting solid support such as silica. Moreover, it allows the complete
Synthesis of constrained analogues of tryptophan
Beilstein J. Org. Chem. 2015, 11, 1997–2006, doi:10.3762/bjoc.11.216
- interactions and reduced oral absorption that prevent their use in therapy [4]. On the other hand, peptidomimetics offer the advantage of nearly countless manipulations in order to control the biological functions, stability, potency, and ADME parameters [5]. In particular, the inclusion of the amino acidic
Synthesis and physicochemical characterization of novel phenotypic probes targeting the nuclear factor-kappa B signaling pathway
Beilstein J. Org. Chem. 2013, 9, 900–907, doi:10.3762/bjoc.9.103
- industry, all probes discussed provide qualified starting points for advanced lead-optimization programs. The probes were evaluated using known in vitro ADME/T assays to understand their overall pharmacological properties (Table 2). Probe 4 exhibited good solubility especially as the pH decreased from 6.2
- properties of probes. Summary of in vitro ADME/T properties of probes. Supporting Information Supporting Information File 15: Experimental procedures for synthesizing compounds 1–4 and 6–17. Supporting Information File 16: NMR Spectra for ML029 (4), ML236 (8), ML237 (12), ML130 (13) and ML146 (17
- ). Acknowledgements The authors thank Michael Vicchiarelli and Arianna Mangravita-Novo in the SBMRI pharmacology Core for providing the ADME/T pharmacological profile data, and Paul Diaz for contributions to the NF-κB research program in the John Reed lab. We also gratefully recognize SBMRI compound management, assay
Exploring chemical diversity via a modular reaction pairing strategy
Beilstein J. Org. Chem. 2012, 8, 1293–1302, doi:10.3762/bjoc.8.147
- -donors <5), in addition to consideration of the number of rotatable bonds (<5) and polar surface area. Absorption, distribution, metabolism and excretion (ADME) properties were calculated by using the Volsurf program [39]. Cartesian grid-based chemical diversity analysis was performed according to the
Kinetic evaluation of the solvolysis of isobutyl chloro- and chlorothioformate esters
Beilstein J. Org. Chem. 2011, 7, 543–552, doi:10.3762/bjoc.7.62
- generated using the KnowItAll® Informatics System, ADME/Tox Edition, from BioRad Laboratories, Philadelphia, PA. Molecular structures of syn-isobutyl chloroformate (1), syn-isobutyl chlorothioformate (2), phenyl chloroformate (3), phenyl chlorodithioformate (4), and isopropyl chloroformate (5). The 3-D
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