Results 71 to 80 of about 4,408 (188)

Beyond Molecular Design: Cocrystallization in Hydrogen‐Bonded Organic Frameworks for Energy‐Conserving Dehydration and Real‐Time Luminescent Humidity Detection

Aggregate
Luminescent probes attract increasing attentions for the unique superiorities like visually real‐time detecting. However, for optical humidity sensing, it is still quite challenging to attain facile dehydration/activation in sensing materials, due to the
Wen‐Zhu Sun, Wei‐Jie Zhang, Ji‐Tong Xu, Dan‐Qing Liu, Bei‐Qi Ou, Ling Chen, Jia‐Wen Ye, Xiao‐Ming Chen   +7 more
doaj   +1 more source

COMPASS: A Computational Pipeline to Identify Linkers Predicting Ubiquitinable PROTAC‐Induced Ternary Complexes

ChemMedChem, Volume 21, Issue 14, 29 July 2026.
COMPASS enables structure‐based screening of PROTAC linker libraries by jointly evaluating ternary complex formation and ubiquitination competence. The pipeline accurately recovers experimentally observed ternary complex geometries and identifies linkers unlikely to support productive degradation. By eliminating unproductive candidates before synthesis,
Sébastien Sueron, Sayyed Jalil Mahdizadeh, Eric Chevet, Xavier Guillory, François‐Hugues Porée, Leif A. Eriksson   +5 more
wiley   +1 more source

1‐Aryl‐6,7‐Dimethoxy‐3,4‐Dihydroisoquinoline‐2(1H)‐Sulfonamides as hCA XII Selective Inhibitors: Experimental and Theoretical Studies to Interrogate the Isoform Selectivity

ChemMedChem, Volume 21, Issue 14, 29 July 2026.
Experimental and theoretical studies have disclosed the more relevant structural requirements for effective inhibition and an impressing selectivity toward tumor‐expressed hCA XII isoform over hCA II. Human carbonic anhydrase XII (hCA XII) represents an important pharmacological target for different types of cancer.
Federico Ricci, Anna Di Fiore, Andrea Angeli, Laura De Luca, Francesca Mancuso, Davide Esposito, Giuseppina De Simone, Claudiu T. Supuran, Rosaria Gitto   +8 more
wiley   +1 more source

Utilizing Sulfoxide···Iodine Halogen Bonding for Cocrystallization

Crystal Growth & Design, 2012
The propensity of a range of different sulfoxides and sulfones to cocrystallize with either 1,2- or 1,4-diiodotetrafluorobenzene, via I···O=S halogen bonding, was investigated. Cocrystallization occurred exclusively with 1,4-diiodotetrafluorobenzene in either a 1:1 or 1:2 stoichiometry of the organohalide and the sulfoxide, respectively, depending on ...
Eccles, Kevin S., Morrison, Robin E., Stokes, Stephen P., O'Mahoney, Graham E., Hayes, John A., Kelly, Dawn M., O'Boyle, Noel M., Fábián, László, Moynihan, Humphrey A., Maguire, Anita R., Lawrence, Simon E.   +10 more
openaire   +3 more sources

A Novel Insensitive Cocrystal Explosive Composed of BTF and the Non-Energetic 2-Nitroaniline

Crystals
Benzotrifuroxan (BTF) is a powerful energetic material (EM) with high density that can be used both as a primary and a secondary explosive. However, high mechanical sensitivity limits its application prospects.
Sijia Du, Yunshu Zhao, Yapeng Ou, Zijie Bi, Shanhu Sun, Tao Yan   +5 more
doaj   +1 more source

Computational screens can speed up the discovery of pharmaceutical cocrystals

ADMET and DMPK, 2018
The calculation of Surface Site Interaction Points for cocrystal computational screens in combination with efficient experimental cocrystallization techniques has been applied successfully to several drug compounds.
Rafel Prohens, Christopher A Hunter
doaj   +1 more source

Novel Inhibitors of Carbonic Anhydrase I and II Identified by High Throughput Virtual Screening and Validated by X‐Ray Crystallography

ChemMedChem, Volume 21, Issue 14, 29 July 2026.
High‐throughput virtual screening identifies novel carbonic anhydrase II ligands from large chemical libraries, enabling rapid hit discovery. Structural validation by X‐ray crystallography confirms the predicted binding modes and reveals key protein–ligand interactions.
Asher L. Brandt, Joseph Venditto, Marta Ferraroni, Claudiu T. Supuran, Andrea Angeli   +4 more
wiley   +1 more source

Molecular Hybridization of Clinically Relevant P2X7 Antagonists

ChemMedChem, Volume 21, Issue 13, 14 July 2026.
We employed a molecular hybridization strategy, combining clinically validated antagonists AZD‐9056 and JNJ‐54175446, to design and synthesize a library of novel adamantane‐containing P2X7R antagonists. Pharmacological and in silico analyses indicate that these adamantyl hybrids adopt a distinct, shallow binding mode within the P2X7R allosteric pocket,
Nicholas B. Lynch, Charleigh T. A. Agius, André D. J. McKenzie, Jessica O’Driscoll, Angus Tolmie, Taylor R. Garrett, Eryn Werry, Michael Kassiou   +7 more
wiley   +1 more source

Design and Synthesis of Novel Isoflavene TANK‐Binding Kinase 1 Inhibitors With Anti‐Inflammatory Activity

ChemMedChem, Volume 21, Issue 13, 14 July 2026.
TANK‐binding kinase 1 (TBK1) is a key regulator of innate immune signalling and an emerging therapeutic target. Here, we report the design, synthesis, and biological evaluation of isoflavonoid TBK1‐modulating analogues, achieving a sixfold enhancement in inhibition of TBK1 signalling relative to the clinically relevant idronoxil (IDX) parent scaffold ...
Valerio Falasca, W. Samantha N. Jayasekara, Dominic De Nardo, Daniel S. Wenholz, Michael P. Gantier, Naresh Kumar   +5 more
wiley   +1 more source

Cocrystallization of organic compounds

, 2023
This thesis discusses the synthesis, characterization, and properties of multi-component crystalline materials of active pharmaceutical ingredients. A special emphasis is placed on cocrystallization, which is the supramolecular phenomenon of aggregation of two or more different chemical entities in a crystalline lattice through non-covalent ...
openaire   +1 more source