Results 51 to 60 of about 6,315,441 (313)

Studies of H4R antagonists using 3D-QSAR, molecular docking and molecular dynamics

, 2011
Three-dimensional quantitative structure-activity relationship studies were performed on a series of 88 histamine receptor 4 (H4R) antagonists in an attempt to elucidate the 3D structural features required for activity.
Shu-Wei Zhang, Ling Yang, Liu, Jing, Jing Liu, Hui-Xiao Zhang, Li, Yan, Zhang, Hui-Xiao, Zhang, Shu-Wei, Yang, Ling, Yan Li   +9 more
core   +1 more source

Organoids in pediatric cancer research

FEBS Letters, EarlyView.
Organoid technology has revolutionized cancer research, yet its application in pediatric oncology remains limited. Recent advances have enabled the development of pediatric tumor organoids, offering new insights into disease biology, treatment response, and interactions with the tumor microenvironment.
Carla Ríos Arceo, Jarno Drost
wiley   +1 more source

Searching for bioactive conformations of drug-like ligands with current force fields: how good are we?

Journal of Cheminformatics, 2017
Drug-like ligands obtained from protein–ligand complexes deposited in the Protein Databank were subjected to conformational searching using various force fields and solvation settings.
Oya Gürsoy, Martin Smieško
doaj   +1 more source

Molecular modeling study on the disassembly of dendrimers designed as potential antichagasic and antileishmanial prodrugs

, 2011
A molecular modeling study was carried out to investigate the most likely enzymatic disassembly mechanism of dendrimers that were designed as potential antichagasic and antileishmanial prodrugs.
Jeanine Giarolla, Daniela G. Rando, Rando, Daniela G. [UNIFESP], Elizabeth I. Ferreira, Márcio H. Zaim, Giarolla, Jeanine, Ferreira, Elizabeth I., Kerly F. M. Pasqualoto, Pasqualoto, Kerly F. M., Zaim, Marcio H.   +9 more
core   +1 more source

Use of Crystallography and Molecular Modeling for the Inhibition of the Botulinum Neurotoxin A Protease [PDF]

, 2021
We have used crystal structures and molecular modeling to evaluate inhibitor binding modes and design a series of compounds to take advantage of a new, cryptic, hydrophobic sub-pocket.
Amanda E., Wakefield, Lewis, Turner, Nicholas, Silvaggi, Lucy, Lin, Kim, janda, Jason, Chen, Alexander, Lund Nielsen, Antonio J., Campedelli, Karen N., Allen   +8 more
core   +2 more sources

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

Hybrid quantum/classical docking of covalent and non-covalent ligands with Attracting Cavities

Scientific Reports
Ligand–protein docking aims to predict how a ligand binds to a biological macromolecule and is a fundamental technique in structure-based computer-aided drug design.
Mathilde Goullieux, Vincent Zoete, Ute F. Röhrig   +2 more
doaj   +1 more source

Diversity and complexity in neural organoids

FEBS Letters, EarlyView.
Neural organoid research aims to expand genetic diversity on one side and increase tissue complexity on the other. Chimeroids integrate multiple donor genomes within single organoids. Self‐organising multi‐identity organoids, exogenous cell seeding, or enforced assembly of region‐specific organoids contribute to tissue complexity.
Ilaria Chiaradia, Madeline A. Lancaster
wiley   +1 more source

Tetrahydropyrido[4,3-d]pyrimidines as a new active scaffold for human topoisomerase II inhibitors

Scientific Reports
Human topoisomerase II (topoII) is a well-known and validated target for cancer treatment. We previously reported a first set of 6-amino-tetrahydroquinazoline derivatives as novel human topoII inhibitors.
Nicoletta Brindani, Maria Antonietta La Serra, Jose Antonio Ortega, Jose M. Arencibia, Michela Nigro, Sine Mandrup Bertozzi, Andrea Armirotti, Marco Borgogno, Claudia Sissi, Marco De Vivo   +9 more
doaj   +1 more source

Comparing Fragment Binding Poses Prediction Using HSP90 as a Key Study: When Bound Water Makes the Difference

Molecules, 2020
Fragment-Based Drug Discovery (FBDD) approaches have gained popularity not only in industry but also in academic research institutes. However, the computational prediction of the binding mode adopted by fragment-like molecules within a protein binding ...
Giovanni Bolcato, Maicol Bissaro, Mattia Sturlese, Stefano Moro   +3 more
doaj   +1 more source