Results 51 to 60 of about 101,057 (252)

Halogen bonds in some dihalogenated phenols: applications to crystal engineering

IUCrJ, 2014
3,4-Dichlorophenol (1) crystallizes in the tetragonal space group I41/a with a short axis of 3.7926 (9) Å. The structure is unique in that both type I and type II Cl...Cl interactions are present, these contact types being distinguished by the angle ...
Arijit Mukherjee, Gautam R. Desiraju
doaj   +1 more source

Global analysis of the energy landscapes of molecular crystal structures by applying the threshold algorithm

Communications Chemistry, 2022
Current crystal structure prediction methods for anticipating polymorphism are lacking in their ability to provide information on the depth of each energy minimum and the possible transition paths and energy barriers between polymorph structures. Here, a
Shiyue Yang, Graeme M. Day
doaj   +1 more source

Predicting the Crystal Structure and Lattice Parameters of the Perovskite Materials via Different Machine Learning Models Based on Basic Atom Properties

Crystals, 2022
Perovskite materials have high potential for the renewable energy sources such as solar PV cells, fuel cells, etc. Different structural distortions such as crystal structure and lattice parameters have a critical impact on the determination of the ...
Sams Jarin, Yufan Yuan, Mingxing Zhang, Mingwei Hu, Masud Rana, Sen Wang, Ruth Knibbe   +6 more
doaj   +1 more source

A novel quinazolinone insulin receptor inhibitor and its synergy with an EGFR inhibitor in glucose‐driven glioblastoma

Molecular Oncology, EarlyView.
The novel styrylquinazolinone‐based molecule W1B effectively suppresses glioblastoma by inhibiting IGF1R and EGFR. In high‐glucose microenvironments driving tumor resistance, W1B acts synergistically with the EGFR inhibitor dacomitinib. This combination safely blocks compensatory survival signaling in zebrafish xenograft models. Showcasing promising in
Patryk Rurka, Wioleta Cieślik, Wojciech Płaziński, Katarzyna Stępnik, Anna Boguszewska‐Czubara, Elżbieta Kot, Robert Musioł, Mateusz Jasica, Anna Mrozek‐Wilczkiewicz, Katarzyna Malarz   +9 more
wiley   +1 more source

Crystal structure generation with autoregressive large language modeling

Nature Communications
The generation of plausible crystal structures is often the first step in predicting the structure and properties of a material from its chemical composition.
Luis M. Antunes, Keith T. Butler, Ricardo Grau-Crespo   +2 more
doaj   +1 more source

ZW4864‐mediated inhibition of the β‐catenin/BCL9/BCL9L complex reveals therapeutic potential in bladder cancer

Molecular Oncology, EarlyView.
BCL9 and BCL9L drive bladder cancer progression by enhancing β‐catenin signaling, promoting proliferation, migration, invasion, and organoid growth. Genetic depletion of BCL9(L) suppresses malignant phenotypes, while pharmacological disruption of the β‐catenin/BCL9(L) complex with ZW4864 inhibits canonical Wnt signaling and tumor‐associated cellular ...
Roland Kotolloshi, Mandy Berndt‐Paetz, Eileen Lerner, Gregoire Najjar, Anca Azoitei, Krishna Pal Singh, Shailendra Kumar Gupta, Olaf Wolkenhauer, Cagatay Günes, Otmar Huber, Marc‐Oliver Grimm, Daniel Steinbach   +11 more
wiley   +1 more source

A database of high-pressure crystal structures from hydrogen to lanthanum

Scientific Data
This paper introduces the HEX (High-pressure Elemental Xstals) database, a complete database of the ground-state crystal structures of the first 57 elements of the periodic table, from H to La, at 0, 100, 200 and 300 GPa.
Federico Giannessi, Simone Di Cataldo, Santanu Saha, Lilia Boeri   +3 more
doaj   +1 more source

Profiling Intermolecular Interactions of Theophylline: Analysis of Some Classes of Theophylline Containing Co-Crystals

Crystals
Intermolecular interactions play an important role in the formation and stability of co-crystals. In this study, the interaction behaviour of theophylline in co-crystal structures was systematically analysed using data from the Cambridge Structural ...
Martin H. Polko, Guido J. Reiss
doaj   +1 more source

CEACAM1 participation in breast cancer progression

Molecular Oncology, EarlyView.
In invasive breast cancer (BC), CEACAM1 shifts from an apical to a uniform membranous/cytoplasmic pattern, or is lost, as tumors dedifferentiate, inversely tracking the Ki‐67 proliferative index. In MCF‐7 cells, only CEACAM1‐4L suppresses proliferation, repressing cell cycle and growth factor genes.
Mykola Lyndin, Irina Kube‐Golovin, Anatolii Romaniuk, Gunther Wennemuth   +3 more
wiley   +1 more source

Crystal structure prediction of indomethacin [PDF]

Acta Crystallographica Section A Foundations and Advances, 2014
Indomethacin is a non-steroidal anti-inflammatory and antipyretic agent. Because different packing arrangements of the same drug can greatly affect drug properties such as colours, solubility, stability, melting point, dissolution rate and so forth, it is important to predict its polymorphs.
Xiaozhou Li, Kristoffer Johansson, Andrew Bond, Jacco van de Streek   +3 more
openaire   +1 more source