Results 71 to 80 of about 159,394 (268)

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

DTITR: End-to-end drug–target binding affinity prediction with transformers

Computers in Biology and Medicine, 2022
The accurate identification of Drug-Target Interactions (DTIs) remains a critical turning point in drug discovery and understanding of the binding process. Despite recent advances in computational solutions to overcome the challenges of in vitro and in vivo experiments, most of the proposed in silico-based methods still focus on binary classification ...
Nelson R.C. Monteiro, José L. Oliveira, Joel P. Arrais   +2 more
openaire   +2 more sources

Cytoplasmic p21 promotes stemness of colon cancer cells via activation of the NFκB pathway

Molecular Oncology, EarlyView.
Cytoplasmic p21 promotes colorectal cancer stem cell (CSC) features by destabilizing the NFκB–IκB complex, activating NFκB signaling, and upregulating BCL‐xL and COX2. In contrast to nuclear p21, cytoplasmic p21 enhances spheroid formation and stemness transcription factor CD133.
Arnatchai Maiuthed, Kerstin Huebner, Katharina Erlenbach‐Wuensch, Chuanpit Hampel, Daniela Thalheim, Adriana Vial‐Roehe, Bodee Nutho, Susanne Merkel, Arndt Hartmann, Pithi Chanvorachote, Regine Schneider‐Stock   +10 more
wiley   +1 more source

Quantitative prediction model for affinity of drug–target interactions based on molecular vibrations and overall system of ligand-receptor

BMC Bioinformatics, 2021
Background The study of drug–target interactions (DTIs) affinity plays an important role in safety assessment and pharmacology. Currently, quantitative structure–activity relationship (QSAR) and molecular docking (MD) are most common methods in research ...
Xian-rui Wang, Ting-ting Cao, Cong Min Jia, Xue-mei Tian, Yun Wang   +4 more
doaj   +1 more source

The varieties of the psychedelic experience: A preliminary study of the association between the reported subjective effects and the binding affinity profiles of substituted phenethylamines and tryptamines [PDF]

, 2018
Classic psychedelics are substances of paramount cultural and neuroscientific importance. A distinctive feature of psychedelic drugs is the wide range of potential subjective effects they can elicit, known to be deeply influenced by the internal state of
Erowid, Earth, Erowid, Fire, Martínez Vivot, Rocío, Pallavicini, Carla, Sanz, Camila, Tagliazucchi, Enzo Rodolfo, Zamberlan, Federico   +6 more
core   +2 more sources

Cis‐regulatory and long noncoding RNA alterations in breast cancer – current insights, biomarker utility, and the critical need for functional validation

Molecular Oncology, EarlyView.
The noncoding region of the genome plays a key role in regulating gene expression, and mutations within these regions are capable of altering it. Researchers have identified multiple functional noncoding mutations associated with increased cancer risk in the genome of breast cancer patients.
Arnau Cuy Saqués, Aracele Martinez‐Mendez, John Crown, Alex Eustace   +3 more
wiley   +1 more source

Drug-target binding affinity prediction using message passing neural network and self supervised learning

BMC Genomics, 2023
Background Drug-target binding affinity (DTA) prediction is important for the rapid development of drug discovery. Compared to traditional methods, deep learning methods provide a new way for DTA prediction to achieve good performance without much ...
Leiming Xia, Lei Xu, Shourun Pan, Dongjiang Niu, Beiyi Zhang, Zhen Li   +5 more
doaj   +1 more source

Evaluation and Characterization of Trk Kinase Inhibitors for the Treatment of Pain: Reliable Binding Affinity Predictions from Theory and Computation [PDF]

, 2017
Optimization of ligand binding affinity to the target protein of interest is a primary objective in small-molecule drug discovery. Until now, the prediction of binding affinities by computational methods has not been widely applied in the drug discovery ...
Bagal, SK, Bhati, AP, Coveney, PV, Omoto, K, Shanmugasundaram, V, Skerratt, S, Wan, S   +6 more
core   +1 more source

Plecstatin inhibits hepatocellular carcinoma tumorigenesis and invasion through cytolinker plectin

Molecular Oncology, EarlyView.
The ruthenium‐based metallodrug plecstatin exerts its anticancer effect in hepatocellular carcinoma (HCC) primarily through selective targeting of plectin. By disrupting plectin‐mediated cytoskeletal organization, plecstatin inhibits anchorage‐dependent growth, cell polarization, and tumor cell dissemination.
Zuzana Outla, Jan Kosla, Magdalena Prechova, Lukas Frick, Patricia Bortel, Yasmin Borutzki, Andrea Bileck, Christopher Gerner, Samuel M. Meier‐Menches, Selma Osmanagic‐Myers, Martin Gregor   +10 more
wiley   +1 more source

Drug–Target Affinity Prediction Based on Cross-Modal Fusion of Text and Graph

Applied Sciences
Drug–target affinity (DTA) prediction is a critical step in virtual screening and significantly accelerates drug development. However, existing deep learning-based methods relying on single-modal representations (e.g., text or graphs) struggle to fully ...
Jucheng Yang, Fushun Ren
doaj   +1 more source