Results 51 to 60 of about 8,547 (185)

Interaction Analysis using the Cambridge Structural Database – rapid access to intermolecular hydrogen‐bond frequencies and uses for coformer selection

Acta Crystallographica Section B, EarlyView.
We describe a coformer selection tool that uses knowledge of functional group interactions found in the Cambridge Structural Database to quickly identify complementary molecules to the target.A new methodology to perform virtual coformer screening, utilising data gathered on hydrogen‐bonding interactions present in the organic subset of the Cambridge ...
Joanna S. Stevens, Andrew G. P. Maloney, Elna Pidcock   +2 more
wiley   +1 more source

Mapping structure–property relationships in a 6‐oxo‐verdazyl radical by variable pressure crystallography and density functional theory

Acta Crystallographica Section B, EarlyView.
For the first time, the structural response to pressure of a verdazyl radical crystal has been studied. Computational modelling revealed changes in electronic and magnetic properties as a result of a structural phase transition.The response of the 1,5‐tolyl‐3‐phenyl‐6‐oxo‐verdazyl radical (pTolOV) to pressure in the crystalline state has been ...
James R. Brookes, Varshini J. Kumar, Isabelle M. Jones, Aston M. Summers, Stephanie A. Bird, Paul J. Low, Stephen A. Moggach, Dino Spagnoli   +7 more
wiley   +1 more source

Single‐crystal structure determination of psilocybin after dehydration

Acta Crystallographica Section C, EarlyView.
The structures of the hydrous and first anhydrous phases of crystalline psilocybin have been determined using single‐crystal X‐ray diffraction.The crystal structure of the known low‐temperature anhydrous phase of psilocybin {3‐[2‐(dimethylamino)ethyl]‐1H‐indol‐4‐yl dihydrogen phosphate, C12H17N2O4P} is reported.
Sonya K. Emmett, Lee Cameron, Mark Hestermann, Darren Holland, Simon Kessler, Luke McFarlane, Yit-Heng Chooi, Stephen A. Moggach   +7 more
wiley   +1 more source

Pharmaceutical Cocrystal Formation of Pyrazinamide with 3-Hydroxybenzoic Acid: A Terahertz and Raman Vibrational Spectroscopies Study

Molecules, 2019
Vibrational modes of pyrazinamide (PZA), 3-hydroxybenzoic acid (3-hBA), and their cocrystal were characterized using terahertz time-domain (THz-TDS) and Raman vibrational spectroscopic techniques.
Qiqi Wang, Jiadan Xue, Zhi Hong, Yong Du
doaj   +1 more source

Synthesis of β‐Thiolated Amino Acids: Investigation Toward the Total Chemical Synthesis of Lasso Peptide Microcin J25

ChemBioChem, Volume 27, Issue 15, 14 August 2026.
Lasso peptide, Microcin J25 (MccJ25), exhibits extreme stability and potent antibacterial activity against Gram‐negative bacteria due to its rigid “lariat” structure. However, this unique topology precludes researchers to achieve the total chemical synthesis. Herein, we investigated the chemical synthetic prestapling strategy toward synthesis of MccJ25
Yu‐Ting Hsiao, Bethan L. Heard, Ilia Perov, Marco J. van Belkum, Sorina Chiorean, Kaitlyn Towle, Isaac Antwi, John C. Vederas   +7 more
wiley   +1 more source

Linkerability of Protein Ligands: Insights From Cocrystal Structures and Implications for DNA‐Encoded Libraries

Molecular Informatics, Volume 45, Issue 8, August 2026.
Linkers play a central role in medicinal chemistry but can interfere with protein binding of small molecules. This study analyzes linkerability of protein ligands and explores how limited accessibility impacts the interpretation of DNA‐encoded library data and their use in machine learning for predicting active compounds. Linkers play a central role in
Raphael M. Franzini
wiley   +1 more source

Best practices in `0 K' DFT energy calculations on molecular crystal structures

Acta Crystallographica Section C, Volume 82, Issue 8, Page 383-400, August 2026.
This article describes best practices for `zero Kelvin' energy calculations on molecular crystals and is targeted for non‐experts who would like to perform their own calculations or assess the accuracy and validity of such calculations reported in the scientific literature.This article describes best practices for `zero Kelvin' energy calculations on ...
Jacco van de Streek, Erin R. Johnson
wiley   +1 more source

Pharmaceutical Cocrystals

Procedia Chemistry, 2014
AbstractCocrystals are very interesting and useful product. In this paper the main information about cocrystals is presented. It is shown that cocrystals are solid substances, which consist of few components mixed together. There are a lot of ways of cocrystals production and application.
Korotkova, Elena Ivanovna, Kratochvнl, B.   +1 more
openaire   +2 more sources

Effect of molecular perturbation on cocrystal formation: theophylline and its 8‐halo analogues with flavonoids

Acta Crystallographica Section C, Volume 82, Issue 8, Page 414-426, August 2026.
The tendency for alkaloid–flavonoid cocrystal formation is found to be markedly different for theophylline (Tph) compared to its 8‐halo analogues. Through screening with 13 common flavonoids, Tph is found to form cocrystals with six flavonoids, whereas 8‐Cl‐Tph and 8‐Br‐Tph each form cocrystals with just two, myricetin and kaempferol.
Weijian Ye, Herman H-Y. Sung, Ian D. Williams   +2 more
wiley   +1 more source

Replacement soaking for human tankyrase 2 enables studies on substrate analogues and inhibitors

Acta Crystallographica Section D, Volume 82, Issue 8, Page 998-1008, August 2026.
Replacement soaking, also known as cross‐soaking, is a compelling method for solving complex structures in cases where traditional soaking and co‐crystallization approaches fail. This method is demonstrated with human tankyrase 2, and new crystal structures of complexes with nanomolar inhibitors and an analogue of the substrate NAD+ are reported ...
Johan Pääkkönen, Sven T. Sowa, Chiara Bosetti, Lari Lehtiö   +3 more
wiley   +1 more source