Results 101 to 110 of about 7,294 (164)

Diffusion‐Based Generative Model With Scaffold‐Hopping Strategy Yields Highly Potent Bioactive Molecules

Advanced Science, Volume 13, Issue 44, 7 August 2026.
SMarT‐Diff introduces a multi‐objective generative paradigm that integrates scaffold hopping with structure‐aware scoring to enable controlled exploration beyond the training distribution. The framework consistently balances drug‐likeness, synthesizes accessibility and bioactivity, yielding chemically diverse candidates with enhanced properties.
Yuwei Yang, Xiaoqing Gong, Shukai Gu, Jing Li, Bo Liu, Yanan Tian, Qianqian Zhang, Xiaojun Yao, Huanxiang Liu   +8 more
wiley   +1 more source

Mechanochemistry as an Emerging Tool for Organofluorine Chemistry

Chemistry–Methods, Volume 6, Issue 8, August 2026.
Fluorinated scaffolds are central across many areas of chemistry, driving the demand for efficient and sustainable synthetic methods. Mechanochemistry has emerged as a powerful alternative to conventional approaches, offering reduced environmental impact, shorter reaction times, and unique reactivity and selectivity.
Marie Caldiero, Nicolas Delcroix, Vitalii Solomin, Thomas Castanheiro   +3 more
wiley   +1 more source

Decoding the allosteric grammar of protein kinases: A dual‐stream framework integrating protein language models and energy landscape frustration analysis

Protein Science, Volume 35, Issue 8, August 2026.
Abstract The spatial and energetic encoding of allosteric regulatory sites remains a major challenge in structural biology, frequently representing a “blind spot” for sequence‐based artificial intelligence (AI) models. We present a protein language model (PLM)‐guided approach complemented by the energy landscape frustration analysis as a dual‐stream ...
Will Gatlin, Max Ludwick, Lucas Turano, Brandon Foley, Kamila Riedlová, Vít Škrhák, Marian Novotný, David Hoksza, Gennady M. Verkhivker   +8 more
wiley   +1 more source

5‐HT2A receptor agonism by tert‐leucinamide and valinamide synthetic cannabinoids: In vitro and in vivo evidence

British Journal of Pharmacology, Volume 183, Issue 16, Page 4715-4734, August 2026.
Abstract Background and Purpose New synthetic cannabinoid receptor agonists (SCRAs) are associated with severe adverse effects, including unexpected psychiatric symptoms. These compounds are mainly active through their potent agonism on the cannabinoid receptors CB1 and CB2.
Giorgia Corli, Deborah Rudin, Dino Luethi, Matthias E. Liechti, Sabrine Bilel, Matteo Marti, Henrik Green, Manuela Carla Monti, Caitlyn Norman   +8 more
wiley   +1 more source

Shedding Light on Synthetic Autocatalysis: From Conventional Closed‐Shell Chemistries to Overlooked Open‐Shell Occurrences

Chemistry – A European Journal, Volume 32, Issue 28, 25 July 2026.
Why add another catalyst when the product itself holds the power to catalyze its own formation? Autocatalysis in synthetic chemistry enhances reaction efficiency and uncovers novel catalytic behavior across both closed‐shell and open‐shell systems, expanding reactivity and enabling innovative design strategies.
Jaspreet Kaur, Joshua P. Barham
wiley   +1 more source

A Mononuclear Scenario for the Copper‐Catalyzed Monooxygenation of Phenolic Substrates

Chemistry – A European Journal, Volume 32, Issue 27, 17 July 2026.
ABSTRACT Whereas a dinuclear pathway applies to the monooxygenation of phenols by the type 3 copper enzyme tyrosinase, a mononuclear pathway has been identified for the same reaction in corresponding small‐molecule systems. DFT calculations of five copper model complexes reveal that the latter mechanism is energetically feasible, identifying all ...
Alexander Koch, Antony Memboeuf, Felix Tuczek, Tobias A. Engesser   +3 more
wiley   +1 more source

Investigating the Inhibitory Properties of Diazo and Pyrazole‐Carboxamide‐Linked Benzenesulfonamides Against Carbonic Anhydrase Isoforms I, II, IX, and XII

ChemMedChem, Volume 21, Issue 13, 14 July 2026.
Hybrid diazo‐ and pyrazole‐carboxamide benzenesulfonamides emerge as highly potent and selective inhibitors of tumor‐associated carbonic anhydrases. A 3,4‐dichloro‐substituted derivative achieves sub‐2 nM inhibition of hCA IX and displays promising anticancer activity, revealing a valuable scaffold for the development of next‐generation cancer‐targeted
Suleyman Akocak, Nebih Lolak, Andrea Ammara, Gökçenur Gürbüz, Ibrahim Bozgeyik, Demet Taşdemir, Hamada Hashem, Stefan Bräse, Claudiu T. Supuran   +8 more
wiley   +1 more source

Hepatoprotective potential of M3F, a benzimidazole pyrazole derivative, against paracetamol induced hepatotoxicity. [PDF]

Sci Rep
Ilyas Z, Rehman A, Nadeem H, Noman M, Noor R, Irshad N.   +5 more
europepmc   +1 more source

Indolenine-substituted pyrazole derivative 4e inhibits planktonic <i>Staphylococcus lugdunensis</i> growth and biofilm formation by disrupting purine biosynthesis and compromising cell wall and membrane integrity. [PDF]

Antimicrob Agents Chemother
Hidrosollo JH, Liao H-W, Yap CH, James JJ, Lu J-J, Tai Y-H, Wei C, Thuy TTD, Chin SP, Tay ST, Chee CF, Kao CY.   +11 more
europepmc   +1 more source

Design, synthesis, and insecticidal potency of novel 3-methyl-pyrazole derivatives against Culex pipiens larvae. [PDF]

Sci Rep
Nofal HR, Ali AK, Ismail MF, Kamal M, Hosni EM, Abbass EM.   +5 more
europepmc   +1 more source