Results 31 to 40 of about 130,967 (246)

BcL-xL conformational changes upon fragment binding revealed by NMR. [PDF]

PLoS ONE, 2013
Protein-protein interactions represent difficult but increasingly important targets for the design of therapeutic compounds able to interfere with biological processes.
Clémentine Aguirre, Tim Ten Brink, Olivier Walker, Florence Guillière, Dany Davesne, Isabelle Krimm   +5 more
doaj   +1 more source

Riboswitches as Drug Targets for Antibiotics

Antibiotics, 2021
Riboswitches reside in the untranslated region of RNA and regulate genes involved in the biosynthesis of essential metabolites through binding of small molecules.
Vipul Panchal, Ruth Brenk
doaj   +1 more source

Fragment-based drug nanoaggregation reveals drivers of self-assembly

Nature Communications, 2023
Drug nanoaggregates are particles that can deleteriously cause false positive results during drug screening efforts, but alternatively, they may be used to improve pharmacokinetics when developed for drug delivery purposes.
Chen Chen, You Wu, Shih-Ting Wang, Naxhije Berisha, Mandana T. Manzari, Kristen Vogt, Oleg Gang, Daniel A. Heller   +7 more
doaj   +1 more source

Fragment Screening in the Development of a Novel Anti-Malarial

Crystals, 2023
Fragment-based approaches offer rapid screening of chemical space and have become a mainstay in drug discovery. This manuscript provides a recent example that highlights the initial and intermediate stages involved in the fragment-based discovery of an ...
Xiaochen Du, Ran Zhang, Matthew R. Groves   +2 more
doaj   +1 more source

Evaluating the use of absolute binding free energy in the fragment optimisation process

Communications Chemistry, 2022
Fragment-based drug design is an effective approach to identifying potential binders for a given target protein, but accurately capturing changes in affinity associated with a given set of chemical modifications remains challenging.
Irfan Alibay, Aniket Magarkar, Daniel Seeliger, Philip Charles Biggin   +3 more
doaj   +1 more source

Fragmenstein: predicting protein–ligand structures of compounds derived from known crystallographic fragment hits using a strict conserved-binding–based methodology

Journal of Cheminformatics
Current strategies centred on either merging or linking initial hits from fragment-based drug design (FBDD) crystallographic screens generally do not fully leaverage 3D structural information.
Matteo P. Ferla, Rubén Sánchez-García, Rachael E. Skyner, Stefan Gahbauer, Jenny C. Taylor, Frank von Delft, Brian D. Marsden, Charlotte M. Deane   +7 more
doaj   +1 more source

Gut microbiome and aging—A dynamic interplay of microbes, metabolites, and the immune system

FEBS Letters, EarlyView.
Age‐dependent shifts in microbial communities engender shifts in microbial metabolite profiles. These in turn drive shifts in barrier surface permeability of the gut and brain and induce immune activation. When paired with preexisting age‐related chronic inflammation this increases the risk of neuroinflammation and neurodegenerative diseases.
Aaron Mehl, Eran Blacher
wiley   +1 more source

Epigenetic blind spots – the role of DNA methylation dynamics in stem cell‐based models of embryogenesis

FEBS Letters, EarlyView.
Embryo‐like structures (stembryos) are an innovative tool, but they are hindered by experimental variability and limited developmental potential. DNA methylation is crucial for mammalian development, but its status in stembryo models is poorly characterized.
Sara Canil, Anna Corrà, Annalisa Scapolatiello, Chengxiang Qiu, Gianluca Amadei   +4 more
wiley   +1 more source

Flow-based fragment identification via binding site-specific latent representations

Machine Learning: Science and Technology
Fragment-based drug design is a promising strategy leveraging the binding of small chemical moieties that can efficiently guide drug discovery. The initial step of fragment identification remains challenging, as fragments often bind weakly and non ...
Rebecca M Neeser, Ilia Igashov, Arne Schneuing, Michael Bronstein, Philippe Schwaller, Bruno Correia   +5 more
doaj   +1 more source

Structural insights and therapeutic targets in Acinetobacter baumannii capsule biosynthesis

FEBS Letters, EarlyView.
Hypervirulent KL49 A. baumannii's capsular polysaccharide contains the nonulosonic acid 8‐epi‐Leg5,7Ac2, synthesized by epimerization via ElaA, ElaB, and ElaC. Crystal structures of ElaA, ElaB, and ElaC reveal their role in CMP‐Leg5,7Ac2 synthesis and regioselective C8 epimerization.
Woo Cheol Lee, Junho Jeong, Chae Yeong Lee, Hyunjoon Cho, Man Hwan Oh, Je Chul Lee, Jee‐Young Lee, Yangmee Kim   +7 more
wiley   +1 more source