Results 81 to 90 of about 522,643 (238)

Digital twins to accelerate target identification and drug development for immune‐mediated disorders

FEBS Open Bio, EarlyView.
Digital twins integrate patient‐derived molecular and clinical data into personalised computational models that simulate disease mechanisms. They enable rapid identification and validation of therapeutic targets, prediction of drug responses, and prioritisation of candidate interventions.
Anna Niarakis, Philippe Moingeon
wiley   +1 more source

Exploring Protein-Protein Interactions as Drug Targets for Anti-cancer Therapy with In Silico Workflows [PDF]

, 2017
We describe a computational protocol to aid the design of small molecule and peptide drugs that target protein-protein interactions, particularly for anti-cancer therapy. To achieve this goal, we explore multiple strategies, including finding binding hot
A Goncearenco, A Goncearenco, A Marchler-Bauer, A Truszkowski, AA Bogan, B Graves, B Ma, BA Shoemaker, BA Shoemaker, BA Shoemaker, BJ Smith, CA Goble, CM Yates, D Petrey, E Cukuroglu, FP Davis, H Perez-Sanchez, HS Haase, J Bhagat, J Cinatl, JA Wells, K Wolstencroft, M Guharoy, M Li, M Li, M Li, M Petukh, M Tyagi, MK Gilson, MP Mazanetz, N Estrada-Ortiz, P Aloy, P Aloy, P Filippakopoulos, R Mosca, RR Thangudu, S Beisken, S Kim, S Shangary, S Teng, T Rolland, W Yang, WS Valdar, Y Wang, Y Zhao   +44 more
core   +1 more source

Cyclic azapeptide CD36 ligand attenuates cardiac injury and reduces long‐chain fatty acid accumulation after myocardial ischemia–reperfusion in mice

FEBS Open Bio, EarlyView.
In a murine model of myocardial ischemia and reperfusion (MI/R), the CD36 azapeptide ligand MPE‐298 reduces cardiac injury and transiently lowers left ventricular long‐chain fatty acids (LCFAs) accumulation 3 h after reperfusion, accompanied by a decrease of oxidative stress and inflammation‐associated genes' expression in the heart and adipose tissue.
Jade Gauvin, Naghme Radmannia, David N. Huynh, Liliane Ménard, Caroline Daneault, Maïté Veilleux, Ahsanullah Ahsanullah, André C. Carpentier, William D. Lubell, Matthieu Ruiz, Huy Ong, Sylvie Marleau, Simon‐Pierre Gravel   +12 more
wiley   +1 more source

The therapeutic potential of allosteric ligands for free fatty acid sensitive GPCRs [PDF]

, 2013
G protein coupled receptors (GPCRs) are the most historically successful therapeutic targets. Despite this success there are many important aspects of GPCR pharmacology and function that have yet to be exploited to their full therapeutic potential.
Hudson, Brian D., Milligan, Graeme, Ulven, Trond   +2 more
core   +1 more source

UiO‐66 metal–organic frameworks in biomedicine: From structural tunability to bioimaging, photodiagnostics, and photodynamic cancer therapy

FEBS Open Bio, EarlyView.
UiO‐66(Zr) metal–organic frameworks are chemically stable, biocompatible, and highly tunable nanomaterials. Their modular structure enables controlled drug delivery, multimodal bioimaging, and light‐activated photodynamic therapy, supporting integrated diagnostic and therapeutic (theranostic) applications in cancer and biomedical research.
Veronika Huntošová, Grigorii Rakhalskii, Miroslav Almáši   +2 more
wiley   +1 more source

Comparison Study of Computational Prediction Tools for Drug-Target Binding Affinities

Frontiers in Chemistry, 2019
The drug development is generally arduous, costly, and success rates are low. Thus, the identification of drug-target interactions (DTIs) has become a crucial step in early stages of drug discovery.
Maha Thafar, Maha Thafar, Arwa Bin Raies, Somayah Albaradei, Somayah Albaradei, Magbubah Essack, Vladimir B. Bajic   +6 more
doaj   +1 more source

Structure-guided design and optimization of small molecules targeting the protein-protein interaction between the von hippel-lindau (VHL) E3 ubiquitin ligase and the hypoxia inducible factor (HIF) alpha subunit with in vitro nanomolar affinities [PDF]

, 2014
E3 ubiquitin ligases are attractive targets in the ubiquitin-proteasome system, however, the development of small-molecule ligands has been rewarded with limited success.
Adams J., Alessio Ciulli, Bochevarov A. D., Buckley D. L., Buckley D. L., Buckley D. L., Bunnage M. E., Carles Galdeano, Ciechanover A., Cohen P., David M. Dias, Demo S. D., Dias D. M., Hon W. C., Inge Van Molle, Ipek Birced, Louie R. J., Manalo D. J., Morgan S. Gadd, Muchnik E., Nalepa G., Pedro Soares, Pellecchia M., Rabinowitz M. H., Rentsch A., Salvatore Scaffidi, Sarah Hewitt, Semenza G.L., Tetko I. V., Van Molle I., Wells J. A., Zhang W.   +31 more
core   +5 more sources

Mutant NPM1 in Acute Myeloid Leukemia Initiation and Maintenance

Aging and Cancer, EarlyView.
NPM1 mutations drive acute myeloid leukemia by acting as neomorphic transcriptional regulators that cooperate with Menin–MLL and XPO1 to sustain HOX/MEIS1 expression and block differentiation. Targeting these mutant‐specific transcriptional dependencies provides a rational therapeutic strategy for NPM1‐mutated AML.
Yanan Jiang, Zhong Fan, Runmeng Liu, Xiaotian Zhang   +3 more
wiley   +1 more source

A DNA aptamer for binding and inhibition of DNA methyltransferase 1. [PDF]

, 2019
DNA methyltransferases (DNMTs) are enzymes responsible for establishing and maintaining DNA methylation in cells. DNMT inhibition is actively pursued in cancer treatment, dominantly through the formation of irreversible covalent complexes between small ...
Adkins, Gary Brent, Duan, Yaokai, Fang, Jian, Gao, Linfeng, Jimenez, Luis A, Lee, Ju Yong, Li, Linhui, Ren, Wendan, Song, Jikui, Wang, Linlin, Wang, Yinsheng, Yin, Jiekai, Zhong, Wenwan   +12 more
core  

In‐Depth Profiling Highlights the Effect of Efgartigimod on Peripheral Innate and Adaptive Immune Cells in Myasthenia Gravis

Annals of Clinical and Translational Neurology, EarlyView.
ABSTRACT Background Myasthenia gravis (MG) is an autoimmune disorder characterized by antibody‐mediated complement activation. Efgartigimod, a neonatal Fc receptor (FcRn) antagonist, is approved for treating generalized MG (gMG). However, its modulatory effects on upstream innate and adaptive immune cells remain largely unexplored.
Lei Jin, Liu Dong, Ying Wang, Dingxian He, Chong Yan, Jianying Xi, Haoqin Jiang, Yu Shi, Ming Guan, Chongbo Zhao, Jie Song, Sushan Luo   +11 more
wiley   +1 more source