Results 41 to 50 of about 1,303 (119)

Advancing Therapies for Mycobacterial Diseases: From Small Molecules to Host‐Directed Strategies

Medicinal Research Reviews, EarlyView.
ABSTRACT The global burden of multidrug‐resistant tuberculosis (MDR‐TB) and the rising incidence of nontuberculous mycobacterial (NTM) infections highlight the urgent need for innovative therapeutic strategies. Current treatments are prolonged, toxic, and increasingly compromised by resistance and limited diagnostic capacity.
Tânia Silva, Alessandra Aiello, Tonino Alonzi, M. Alice Carvalho, Vladimir Finger, Delia Goletti, Sven Hoffner, Yousra Kherabi, Jan Korabecny, Julia Kulczyńska, Agnieszka Kyzioł, Alicia Lacoma, Filomena Martins, Zorica Nanovic, Sepideh Hosseiniporgham, Martina Hrast Rambaher, Leonardo Antonio Sechi, Daria Smalchuk, Grażyna Stochel, Lydia Tabernero, Nancy L. Tateosian, Violeta Valcheva, Anamarija Zega, Mafalda Sarraguça   +23 more
wiley   +1 more source

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

Modularity and three-dimensional isostructurality of novel synthons in sulfonamide–lactam cocrystals

IUCrJ, 2015
The design of novel supramolecular synthons for functional groups relevant to drugs is an essential prerequisite for applying crystal engineering in the development of novel pharmaceutical cocrystals.
Geetha Bolla, Sudhir Mittapalli, Ashwini Nangia   +2 more
doaj   +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 Cocrystal Development of TAK-020 with Enhanced Oral Absorption

Crystals, 2020
The objective of this study was to improve the solubility of poorly water-soluble drugs by pharmaceutical cocrystal engineering techniques and select the best pharmaceutical forms with high solubility and solubilized formulations for progress from the ...
Kouya Kimoto, Mitsuo Yamamoto, Masatoshi Karashima, Miyuki Hohokabe, Junpei Takeda, Katsuhiko Yamamoto, Yukihiro Ikeda   +6 more
doaj   +1 more source

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

A Chiral Saddle‐Shaped Nanographene With Two Heptagon‐Embedded [4]Helicenes

Angewandte Chemie International Edition, Volume 65, Issue 31, 27 July 2026.
We present a novel synthetic strategy toward a chiral saddle‐shaped nanographene (cSNG) via a two‐step oxidation of a prochiral anthracene precursor. The Scholl‐type oxidation first yields a key intermediate with sp3‐defect heptagons, and subsequent oxidative dehydrogenation affords fully conjugated cSNG.
Felix Trautner, Boris Borrisov, Philipp Royla, Hongqing Zhao, Hartmut Komber, Li Wan, Evgenia Dmitrieva, Ji Ma, Jan J. Weigand, Qun Yang, Xinliang Feng, Wenhui Niu   +11 more
wiley   +1 more source

Discovery of a Potent Fluorescence Polarization Probe for Identifying USP1 Allosteric Inhibitors

Advanced Science, Volume 13, Issue 39, 13 July 2026.
This study presents the first ubiquitin‐specific protease 1 (USP1) allosteric fluoroprobe and fluorescence polarization assay, enabling the differentiation of allosteric and catalytic site inhibitors. Further, a novel class of tetrahydroisoquinoline‐based USP1 inhibitors is designed, with compound 14a (USP1 IC50 = 29.9 nM) showing strong selectivity ...
Jiawei Cheng, Peipei Wang, Pengfei Wang, Jiamin Wang, Baiyang Li, Daqing Fang, Jian He, Xiaobei Hu, Weijuan Kan, Yubo Zhou, Chunpu Li, Jia Li, Hong Liu   +12 more
wiley   +1 more source

Chiral (Stereoselective) Drugs, Asymmetric Synthesis, and Racemic Resolution Methods

Chirality, Volume 38, Issue 7, July 2026.
Chirality is crucial in drug development since both biological targets in the organism and the majority of pharmaceutical compounds are chiral. The synthesis and resolution of chiral compounds are critical steps while developing chiral drugs. Asymmetric synthesis and racemic resolution are the two most common methods for obtaining enantiopure drugs ...
Burcu Karayavuz, Cigdem Karaaslan Kirmizioglu   +1 more
wiley   +1 more source