Results 41 to 50 of about 342,372 (241)

A brief review of protein–ligand interaction prediction

Computational and Structural Biotechnology Journal, 2022
The task of identifying protein–ligand interactions (PLIs) plays a prominent role in the field of drug discovery. However, it is infeasible to identify potential PLIs via costly and laborious in vitro experiments.
Lingling Zhao, Yan Zhu, Junjie Wang, Naifeng Wen, Chunyu Wang, Liang Cheng   +5 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

Characterization of Aptamer-Protein Complexes by X-ray Crystallography and Alternative Approaches [PDF]

, 2012
Aptamers are oligonucleotide ligands, either RNA or ssDNA, selected for high-affinity binding to molecular targets, such as small organic molecules, proteins or whole microorganisms.
Levisson, M., Smidt, H., Ruigrok, V.J.B., Mark Levisson, Dijkstra, B.W., Hekelaar, J., Dijkstra, Bauke W., Hauke Smidt, Ruigrok, Vincent J.B.,, van der Oost, John, Bauke W. Dijkstra, Smidt, Hauke,, Hekelaar, Johan, Dijkstra, Bauke W.,, Hekelaar, Johan,, Vincent J. B. Ruigrok, Levisson, Mark,, Oost, J., van der, Levisson, Mark, Smidt, Hauke, Johan Hekelaar, John Van der Oost, van der Oost, J., Oost, John van der,, Ruigrok, Vincent J. B.   +24 more
core   +1 more source

The ubiquitin‐proteasome system and autophagy as guardians of the cellular proteome

FEBS Letters, EarlyView.
This Perspective covers the three principles governing the crosstalk between the ubiquitin‐proteasome system and autophagy in cellular proteostasis: (1) a shared ubiquitin code routing substrates via shuttle factors or autophagy receptors; (2) spatial compartmentalization into phase‐separated degradation hubs and organelle‐specific modules (exemplified
Ivan Dikic
wiley   +1 more source

Multivariate PLS Modeling of Apicomplexan FabD-Ligand Interaction Space for Mapping Target-Specific Chemical Space and Pharmacophore Fingerprints. [PDF]

PLoS ONE, 2015
Biomolecular recognition underlying drug-target interactions is determined by both binding affinity and specificity. Whilst, quantification of binding efficacy is possible, determining specificity remains a challenge, as it requires affinity data for ...
Ashalatha Sreshty Mamidi, Prerna Arora, Avadhesha Surolia   +2 more
doaj   +1 more source

Phosphoinositides and inositol phosphates as molecular glues

FEBS Letters, EarlyView.
Inositol phosphates (IPs) and phosphoinositides (PIPs) regulate diverse eukaryotic processes. Beyond recruiting signaling proteins or acting as structural cofactors, recent studies suggest they mediate protein–protein interactions as natural molecular glues.
Aleshia Seaton‐Terry, Alexander J. Cutright, Mong Na Claire Loi, Jessica Martin, Joseph W. Gilligan, Jakub N. Kubina, Michael J. Arambula, Susanna Tanada Palmu, Daniella Zhou, Raymond D. Blind   +9 more
wiley   +1 more source

Target-Mediated Brain Tissue Binding for Small Molecule Inhibitors of Heat Shock Protein 90

Pharmaceutics, 2020
Drug distribution in the brain is generally associated with an affinity for fatty brain tissues and therefore known to be species- and concentration-independent.
Lassina Badolo, Kenneth Thirstrup, Søren Møller Nielsen, Ask Püschl, Thomas Jensen, Steve Watson, Christoffer Bundgaard   +6 more
doaj   +1 more source

CSConv2d: A 2-D Structural Convolution Neural Network with a Channel and Spatial Attention Mechanism for Protein-Ligand Binding Affinity Prediction

Biomolecules, 2021
The binding affinity of small molecules to receptor proteins is essential to drug discovery and drug repositioning. Chemical methods are often time-consuming and costly, and models for calculating the binding affinity are imperative.
Xun Wang, Dayan Liu, Jinfu Zhu, Alfonso Rodriguez-Paton, Tao Song   +4 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

Three phosphatase families form a community: The phosphohydrolases that act upon inositol pyrophosphates

FEBS Letters, EarlyView.
Inositol pyrophosphates are energy‐rich signaling molecules that perform critical functions in cells. Three different families of phosphatases hydrolyze the β phosphate of the inositol pyrophosphate molecules: two have narrow specificities and one is promiscuous.
Ronda J. Rolfes
wiley   +1 more source