Results 61 to 70 of about 41,275 (293)

Dual Nickel/Photoredox‐Catalyzed Regio‐ and Enantioselective Alkenylation of Epoxides

Advanced Science, EarlyView.
Ni/photoredox‐catalyzed stereoconvergent cross‐electrophile coupling of racemic epoxides with alkenyl bromides is described, affording β‐alkenyl products with up to 95% ee, excellent E‐selectivity, and complete regiocontrol. These versatile intermediates enable diverse chiral synthons; mechanistic studies suggest a halide ring‐opening followed by ...
Hongyan Lan, Shengzhou Jin, Zhao‐Dong Xu, Guigen Li, Dingyi Wang   +4 more
wiley   +1 more source

Beyond Simple Mimicry: Next‐Generation Geometric Architectures and Future Paradigms in Small‐Molecule and Macrocyclic Peptidomimetics

Angewandte Chemie, EarlyView.
Peptide‐to‐Small Molecule Paradigm: Peptidomimetics have evolved from simple mimicry toward drug‐like scaffolds supported by increasing clinical successes. This Perspective highlights the geometric design principles—linear repetition, convergent fusion, and cyclization—defining the next‐generation peptidomimetic architectures capable of targeting ...
Jesang Lee, Sumin Son, Jeong Yeon Yoo, Ji Hyae Lee, Meehyun Chun, Seung Bum Park   +5 more
wiley   +2 more sources

Prediction of Premature Termination Codon Suppressing Compounds for Treatment of Duchenne Muscular Dystrophy Using Machine Learning

Molecules, 2020
A significant percentage of Duchenne muscular dystrophy (DMD) cases are caused by premature termination codon (PTC) mutations in the dystrophin gene, leading to the production of a truncated, non-functional dystrophin polypeptide.
Kate Wang, Eden L. Romm, Valentina L. Kouznetsova, Igor F. Tsigelny   +3 more
doaj   +1 more source

A Unified Hierarchical Multiscale Fusion Framework for Drug–Target Affinity Prediction: From Benchmark Performance to Nanomolar Inhibitor Discovery

Advanced Science, EarlyView.
A multimodal fusion framework integrating sequence, atomic, and fragment representations captures drug–target interactions across multiple scales. The model delivers strong predictive performance and enables efficient virtual screening. Applied to hematopoietic progenitor kinase 1 (HPK1), it identifies structurally diverse inhibitors with nanomolar ...
Shuo Liu, Xiang Zhang, Haixia Feng, Yuquan Li, Xiaoqing Gong, Yong Liang, Xiaojun Yao, Huanxiang Liu   +7 more
wiley   +1 more source

Substrate‐Dependent Crosslinking by the Cytochrome P450 From Aminopyruvatide Biosynthesis

Angewandte Chemie, EarlyView.
Substitutions in the aminopyruvatide precursor peptide altered the C─C linkage formed from a YLY motif by the P450 ApyO to a N─C linkage in a WLY motif. Moreover, constitutional isomers crosslinked by C─C and C─O linkages were formed from YYY or YWY motifs. ABSTRACT Cytochrome P450s catalyze an array of reactions including crosslinking of aromatic side
Chandrashekhar Padhi, Dinh T. Nguyen, Lingyang Zhu, Lide Cha, Jesse W. Wald, Douglas A. Mitchell, Wilfred A. van der Donk   +6 more
wiley   +2 more sources

The pharmacophore of the human C5a anaphylatoxin [PDF]

Protein Science, 1994
AbstractWe have determined which amino acids contribute to the pharmacophore of human C5a, a potent inflammatory mediator. A systematic mutational analysis of this 74‐amino acid protein was performed and the effects on the potency of receptor binding and of C5a‐induced intracellular calcium ion mobilization were measured.
M J, Toth, L, Huwyler, W C, Boyar, A F, Braunwalder, D, Yarwood, J, Hadala, W O, Haston, M A, Sills, B, Seligmann, N, Galakatos   +9 more
openaire   +2 more sources

Pharmacophore-Based Repositioning of Approved Drugs as Novel Staphylococcus aureus NorA Efflux Pump Inhibitors

, 2017
An intriguing opportunity to address antimicrobial resistance is represented by the inhibition of efflux pumps. Focusing on NorA, the most important efflux pump of Staphylococcus aureus, an efflux pump inhibitors (EPIs) library was used for ligand-based ...
Tommaso Felicetti (3727849), Violetta Cecchetti (1316763), Nunzio Iraci (148416), Oriana Tabarrini (1316745), Glenn W. Kaatz (737023), Stefano Sabatini (1316760), Donatella Pietrella (347198), Serena Massari (1600582), Giuseppe Manfroni (1316766), Andrea Astolfi (3727846), Maria L. Barreca (3015873)   +10 more
core   +1 more source

Pharmacophore-Based Virtual Screening for Identification of Negative Modulators of GLI1 as Potential Anticancer Agents

, 2020
Starting from known GLI1 inhibitors, a pharmacophore-based virtual screening approach was applied to databases of commercially available compounds with the aim of identifying new GLI1 modulators.
Giuseppe Giannini (120417), Elena Petricci (1663684), Roberta Santini (8689704), Fabrizio Manetti (103405), Barbara Stecca (26394), Maurizio Taddei (1444585), Luisa Maresca (5768000)   +6 more
core   +1 more source

Repurposing FDA‐Approved Drugs to Inhibit Fungal PPTases for Broad‐Spectrum Synergy

Advanced Science, EarlyView.
Fungal secondary metabolites serve as crucial virulence effectors; however, the potential of their biosynthetic pathways as antifungal targets remains inadequately comprehended. Repurposed FDA‐approved drugs inhibit fungal PPTase (essential for secondary metabolism) in vivo.
Zili Song, Can Zhao, Qiaoling Wang, Hongjiao Zhang, Xiao Liu, Linqi Wang, Michael Bromley, Wen‐Bing Yin   +7 more
wiley   +1 more source

A Modular Synthesis of C5‐Sulfenyl Thiazoles via an Intermolecular Pummerer Rearrangement: An Underexplored Scaffold for Medicinal Chemistry

Angewandte Chemie, EarlyView.
Modular access to underexplored C5‐sulfenyl thiazoles via an intermolecular Pummerer rearrangement is reported. The methodology exhibits a broad functional group tolerance enabling the seamless design of trisubstituted thiazole cores bearing a sulfur handle for further elaboration.
Joe L. Smy, Theo C. Webb, Barnaby W. Greenland, S. Mark Roe, John Spencer, Storm Hassell‐Hart   +5 more
wiley   +2 more sources