Results 111 to 120 of about 65,696 (224)

Synthesis, antiproliferative activity, and in silico ADMETox profiling of 4-quinolone-3-carboxamides as selective anticancer agents in cervical cancer cells

Results in Chemistry
The development of selective anticancer agents with improved safety profiles and favorable pharmacokinetic properties remains a major challenge in medicinal chemistry.
Thiago Mota do Vale, Leticia Machado dos Santos, Julio Cesar Thurler-Jr, Milena França Longue, Jordana de Paula Alves, Caio Henrique Pinke Rodrigues, Larissa Silva de Oliveira Mota, Marcela Cristina de Moraes, Vinicius D'Ávila Bitencourt Pascoal, Maria Cecília Bastos Vieira de Souza, Aislan Cristina Rheder Fagundes Pascoal, Fernanda da Costa Santos Boechat   +11 more
doaj   +1 more source

Catalyst‐Specialized Chemical Language Model Based on Transformer Variational Autoencoder for Catalyst Design and Discovery

Advanced Intelligent Discovery, EarlyView.
We present CatTransVAE, a catalyst‐specialized chemical language model (CLM) built on a transformer variational autoencoder (VAE), developed through pretraining on general compounds followed by fine‐tuning on diverse catalyst databases. A template‐guided generation framework is introduced to enable controlled catalyst design under structural ...
Apakorn Kengkanna, Masahito Ohue
wiley   +1 more source

Aromatic Pummerer‐Promoted Stereospecific Cross‐Coupling of Thiazoles With Boronic Esters

Angewandte Chemie, EarlyView.
A lithiation–borylation–aromatic Pummerer (LiBAP) strategy enables stereospecific, C5‐selective C(sp2)–C(sp3) cross‐coupling of thiazoles with boronic esters. By using exocyclic sulfoxide activation to overcome the low nucleophilicity that frustrates SEAr‐type coupling, the method delivers enantioenriched alkylated thiazoles bearing a versatile C2 ...
Mark John P. Mandigma, Julien Lefranc, Louise Eagling, Jasper L. Tyler, Varinder K. Aggarwal   +4 more
wiley   +2 more sources

Synthesis of Silyl Heterocycles Using Transborylation [PDF]

Silicon has been proposed as a nonclassical bioisostere to carbon in a 'silicon-switch' approach, however, the synthesis of complex molecules containing silyl heterocycles is still a significant challenge in preparing 'silicon-switch' molecules ...
Willcox, Dominic R.; id_orcid
core   +1 more source

Bond Energy Descriptors Enable Machine Learning With Limited Data: Design of Capping Agents for Thermoplastic Polyurethane Recycling

Advanced Intelligent Discovery, EarlyView.
Data scarcity is a critical bottleneck for machine learning in applied chemistry. We show that physics‐informed descriptors enable a simple linear model to predict the deblocking temperatures of capped diisocyanates to within 11 °C from just 19 measurements, demonstrating that embedding physical insight into descriptors, rather than relying on ...
Remsha Rafiq, Barbaro Zulueta, Hannah Zucco, Ramakrishna Suresh, Jason E. Shoemaker, Michael Call, Daylan Sheppard, Glenn Cormack, John A. Keith, Götz Veser   +9 more
wiley   +1 more source

A 3D Multitask Graph Neural Network Framework for Ames Mutagenicity Prediction

Advanced Intelligent Discovery, EarlyView.
Our proposed multitask graph neural network model has a high predictive accuracy for Ames mutagenicity. By operating directly on molecular graph representations instead of traditional molecular descriptors, and predicting strain‐specific results, the model outperforms most existing benchmarks.
Abigail E. Teitgen, Eugenia Ulzurrun, Nuria E. Campillo, Eduardo R. Hernández   +3 more
wiley   +1 more source

Electron Donor–Acceptor Complex Catalysis in Synthetic Chemistry

Angewandte Chemie, EarlyView.
Electron donor–acceptor (EDA) complexes are moving beyond stoichiometric photoactivation toward catalytic platforms for radical generation. Productive EDA catalysis requires coordinated donor–acceptor association, charge‐transfer excitation, radical reactivity, and vcatalyst turnover.
Tristan von Münchow, Andrea Palone, Jonathan Samuel Trimble, Paolo Melchiorre   +3 more
wiley   +2 more sources

1‐Azabicyclo[1.1.0]butanes (ABBs) on the Map: Mechanistic Pathways for Catalytic Ring Opening and Functionalizations

Angewandte Chemie, EarlyView.
Catalytic strain‐release ring opening and functionalizations of 1‐azabicyclo[1.1.0]butanes (ABBs) represent a promising strategy for accessing diverse azetidine products. These transformations proceed via polar pathways, radical pathways, and hybrid mechanisms that combine both.
James Shao‐Jiun Yang, Hsuan‐Hung Liao   +1 more
wiley   +2 more sources

New heterocycles from nitrile imines

, 1997
Heterocycles, cyclic organic molecules containing atoms other than carbon, have displayed a wide and varied range of reactivity and application. This project employed the 1,3-dipolar cycloaddition chemistry of nitrile imines to synthesise new and novel ...
James. Dunstan (13786768)
core  

Second‐Sphere Aromatic Substitutions That Tune H‐Atom Transfer Reactivity Observed for a Series of S = 1 Nonheme FeIV=O Complexes: An Enthalpy‐Entropy Compensation Effect

Angewandte Chemie, EarlyView.
A series of oxoiron(IV) complexes was synthesized to determine the impact of electronically tuned aromatic substitution in the secondary sphere of the ligand. Despite possessing identical electronic properties, they show significant differences in C─H oxidation reactions.
Abhishek Das, Jin Xiong, Victor G. Young Jr., Yisong Guo, Marcel Swart, Lawrence Que Jr.   +5 more
wiley   +2 more sources