Results 161 to 170 of about 4,478,609 (243)

Mechanically Interlocked Molecules: A Supramolecular Computational Picture of Rotaxane‐Based Switches, Shuttles, and Tristable Devices in Solution

ChemistryOpen, Volume 15, Issue 9, September 2026.
This contribution highlights recent studies focused on mechanically interlocked molecules. By combining density functional theory‐converged wavefunctions with highly effective real‐space algorithms for visualizing and quantifying covalent bonds and noncovalent interactions, a first‐principles description of the driving forces governing molecular motion,
Costantino Zazza
wiley   +1 more source

Fluorination‐Enforced Planarization for Enhanced Charge‐Transfer Stability in Cyclopentadithiophene–Benzothiadiazole Monomers

ChemistrySelect, Volume 11, Issue 33, 1 September 2026.
The study reveals that tailored molecular architectures achieve efficient intramolecular charge transfer with strong visible absorption. These results provide new insights into excited‐state dynamics and highlight promising pathways for advancing optoelectronic applications through rational molecular design.
Imen Cherif, Mouslim Messali, Bakhet A. Alqurashy, Sahbi Ayachi   +3 more
wiley   +1 more source

Crystal structures and Hirshfeld surface analyses of two precursors of the etoxazole metabolite 'R8'. [PDF]

Acta Crystallogr E Crystallogr Commun
Sowbhagya C, Mohan Kumar TM, Bhavya P, Shankara Prasad HJ, Harish Chinthal C, Yathirajan HS, Parkin S.   +6 more
europepmc   +1 more source

Towards routine accurate electron‐density studies of biological macromolecules

Acta Crystallographica Section D, Volume 82, Issue 9, Page 1044-1055, September 2026.
Here, we describe the determination of the highest resolution structure in the PDB at 0.43 Å resolution. Electron‐density maps reveal extensive deformation electron density that is completely accounted for by performing transferable aspherical atom refinements using the DiSCaMB library in BUSTER.We report here the structure of Pyrococcus abyssi ...
Elham Paknia, Claus Flensburg, Michal Leszek Chodkiewicz, Rasmus H. Fogh, Peter Keller, Clemens Vonrhein, Clemens Schulze-Briese, Paulina Maria Dominiak, Gleb Bourenkov, Gérard Bricogne, Ashwin Chari   +10 more
wiley   +1 more source

Crystal structure and Hirshfeld surface analysis of hydro-nium 3,5-di-carb-oxy-benzene-sulfonate trihydrate. [PDF]

Acta Crystallogr E Crystallogr Commun
Inui K, Kashiwagi Y, Mitsuru T.
europepmc   +1 more source

Crystal structure and Hirshfeld surface analysis of (E)-2-cyano-N′-(3,4,5-trimethoxybenzylidene)acetohydrazide

In the title compound, C13H15N3O4, the 2-cyano-N′-methylideneacetohydrazide moiety and the trimethoxy phenol ring form a dihedral angle of 13.8 (1)°. Intermolecular N—H...O and C—H...O hydrogen bonds are observed.
Srinivasan Senthilkumar, Subramani Uma Maheswari, Sivashanmugam Selvanayagam   +2 more
core   +1 more source

Investigation of the In Vitro and In Silico Anticancer Potential of Novel 4‐Arylthiazole‐Hydrazone Derivatives

Chemical Biology &Drug Design, Volume 108, Issue 3, September 2026.
The synthesized compounds exhibited excellent cytotoxicity on MCF‐7, breast cancer cell line with selective profile especially 2d with IC50 value of 0.12 μM. Three compounds 2c, 2d, and 2h caused almost as much apoptosis induction as cisplatin. Compound 2d exhibited caspase‐3 activation at standard drug level.
Zeynep Zişan Demirci, Erol Akgün, Gülşen Akalın Çiftçi, Leyla Yurttaş   +3 more
wiley   +1 more source

Crystal structure and Hirshfeld surface analysis of luteolin dimethyl sulfoxide monosolvate. [PDF]

Acta Crystallogr E Crystallogr Commun
Xu J.
europepmc   +1 more source

Caffeine and 4‐Hydroxybenzoic Acid Cocrystal Hydrate: Preparation, Characterization, and Evaluation

ChemPhysChem, Volume 27, Issue 16, 27 August 2026.
A 1:1:1 hydrate of caffeine (CAF) and 4‐hydroxybenzoic acid (4HBA) was crystallized to modulate drug performance. Structural analysis reveals enhanced intermolecular interactions, while dissolution studies show controlled release in gastric and rapid release in intestinal conditions.
Shagun Gogna, Jonathan J. Du, Paul W. Groundwater, Mohamed Fares, Philip Chi Lip Kwok, Grace Tsz Yan Yau, Jan‐Willem C. Alffenaar, David E. Hibbs   +7 more
wiley   +1 more source

Synthesis, crystal structure and Hirshfeld surface analysis of a 1:1 salt of sparfloxacin and 4-amino-salicylic acid. [PDF]

Acta Crystallogr E Crystallogr Commun
Patel BC, Modi KM, Reddy JP.
europepmc   +1 more source