Results 81 to 90 of about 177,307 (324)

Total synthesis of aurofusarin: studies on the atropisomeric stability of bis-naphthoquinones [PDF]

, 2018
An efficient annulation involving pyrone addition to a quinone and Dieckmann condensation was developed for rapid assembly of a γ-naphthopyrone monomeric precursor to the bis-naphthoquinone natural product aurofusarin.
Allen, Ashley, Bao, Berkessel, Birchall, Bringmann, Bringmann, Chen, Corey, Crimmins, Dao, Donner, Dwyer, Flegel, Frandsen, Gao, Gray, Helder, Jew, Konkol, Lee, Leeper, Liau, Masson, Morishita, Natori, Romaine, Shi, Shibata, Shibata, Shibata, Shirakawa, Shirakawa, Sperry, Sun, Takeya, Takizawa, Varun, Wu, Yeung, Zeeck, Zhang, Ōki   +42 more
core   +1 more source

Leveraging 3D Molecular Spatial Visual Information and Multi‐Perspective Representations for Drug Discovery

Advanced Science, EarlyView.
A deep learning framework called MolVisGNN is proposed to fuse 3D molecular visual information of drugs with multi‐source features, which proves the importance of 3D molecular visual information of drugs and the advancedness of this model in the field of drug discovery, and provides a reference for how to more comprehensively express small molecule ...
Zimai Zhang, Xi Zhou, Yujie Qi, Xiaobo Zhu, Xun Deng, Feng Tan, Yuan Huang, Lun Hu, Zhuhong You, Pengwei Hu   +9 more
wiley   +1 more source

Enhanced Selectivity of Chalcogen Bonding over Halogen Bonding Catalyzed C‐glycosylation Through Differentiated Intermediate Activation

Angewandte Chemie, EarlyView.
By harnessing chalcogen bonding (ChB) catalysis, an exclusive access into a highly stereoselective strain‐release C‐glycosylation pathway was discovered. This was surprisingly not replicable by the conceptually similar halogen bonding (XB) catalysis.
Hao Guo, Charles C. J. Loh
wiley   +2 more sources

Genome‐scale Metabolic Modeling Guided Escherichia coli Engineering for De Novo Biosynthesis of Chrysanthemic Acid

Advanced Science, EarlyView.
Genome‐scale metabolic modeling is preceded to the engineered E. coli cell factory for the de novo biosynthesis of biopesticide chrysanthemic acid. The debranching strategy redirects metabolic flux, enhancing precursor and target compound production.
Jiangpeng Yu, Kelin Cheng, Shenyang Qu, Jie Wang, Xun Wang, Cheng Zhao, Wei Li   +6 more
wiley   +1 more source

Thermally Activated Stereoinversion in Benzotrithiophene‐Based Supramolecular Polymers with Water as the Effector

Angewandte Chemie, EarlyView.
The chiral benzotrithiophene derivative 1 self‐assembles into helical supramolecular polymers whose helicity changes with water content. High water content induces a reversible double stereomutation, while low water content yields a single, stable one. Computational studies show two monomer conformations leading to opposite helices.
Lucía López‐Gandul, Alberto Fernández‐Alarcón, Nicolás M. Casellas, Cristina Naranjo, Joaquín Calbo, Enrique Ortí, Miguel García‐Iglesias, Luis Sánchez   +7 more
wiley   +2 more sources

Accelerating Primary Screening of USP8 Inhibitors from Drug Repurposing Databases with Tree‐Based Machine Learning

Advanced Intelligent Discovery, EarlyView.
This study introduces a tree‐based machine learning approach to accelerate USP8 inhibitor discovery. The best‐performing model identified 100 high‐confidence repurposable compounds, half already approved or in clinical trials, and uncovered novel scaffolds not previously studied. These findings offer a solid foundation for rapid experimental follow‐up,
Yik Kwong Ng, Sharon Ai Er Lam, Wei Chun Lim, Hannah Hui Min Toh, Shi Jun Ang   +4 more
wiley   +1 more source

Advancing Structure Elucidation with a Flexible Multi‐Spectral AI Model

Angewandte Chemie, EarlyView.
The MultiModalSpectralTransformer (MMST) is an automated tool that helps identify molecular structures by combining different spectroscopic methods, including 2D and 1D NMR, IR, and MS, within a unified AI framework. Trained on 4 million simulated compounds, MMST achieves 72% top‐1 accuracy in molecular identification and adapts to new chemical spaces ...
Martin Priessner, Richard J. Lewis, Isak Lemurell, Magnus J. Johansson, JonathanM. Goodman, Jon Paul Janet, Anna Tomberg   +6 more
wiley   +2 more sources

MNDO Study of Nitrogen Atom Inversion in Piperazine, N,N'-Dimethylpiperazine and N,N'-Dichloropiperazine [PDF]

Iranian Journal of Chemistry & Chemical Engineering, 1997
MNDO semi-empirical SCF MO calculations are used to study the pyramidal nitrogen atom inversion and configurational equilibria in the title compounds.
Issa Yavari, Davood Bori Shargh, Hossein Fallah Bagher Shaidaii, Mohsen Dadgar   +3 more
doaj  

[1,3]/[1,4]-Sulfur atom migration in β-hydroxyalkylphosphine sulfides

Beilstein Journal of Organic Chemistry, 2020
β-Hydroxyalkylphosphine sulfides undergo [1,3]- or [1,4]-sulfur atom phosphorus-to-carbon migration in the presence of Lewis or Brønsted acids. The direction of sulfur atom migration depends on the type of acid used for the reaction. In the presence of a
Katarzyna Włodarczyk, Piotr Borowski, Marek Stankevič   +2 more
doaj   +1 more source

Detection of substrate binding motifs for morphine biosynthetic pathway intermediates in novel wound inducible (R,S)-reticuline 7-O-methyltransferase of Papaver somniferum [PDF]

, 2011
The benzylisoquinoline alkaloids (BIA) comprise a large and diverse group of nitrogen-containing secondary metabolites with about 2500 compounds identified in plants.
Abha Meena, Dharmendra Kumar Yadav, Feroz Khan, Rakesh K. Shukla, Sema Singh, Sonal Mishra   +5 more
core   +2 more sources