Results 121 to 130 of about 46,324 (245)

The docking scores of different ligands using Autodock VINA, LibDock, CDOCKER and Flexible Docking.

, 2014
The docking scores of different ligands using Autodock VINA, LibDock, CDOCKER and Flexible Docking.
Qifeng Bai (220551), Yonghua Shao (630784), Yang Zhang (30734), Dabo Pan (630785), Huanxiang Liu (418534), Xiaojun Yao (220558)   +5 more
core   +1 more source

Engineered Peptide Self‐Assembled Nanofibers for Enhanced STING Activation: A Promising Nanodelivery Platform for Immunotherapy of Pediatric Solid Tumors

Advanced Science, EarlyView.
An engineered peptide self‐assembled nanofiber platform, designed to replicate STING–cGAMP binding motifs, facilitates pH‐responsive cytosolic delivery of cGAMP, enhances the endoplasmic reticulum with high efficiency, and robustly activates the STING pathway.
Yubin He, Xiao Lu, Chang qing Yang, Ran Zhang, Bo Wan, Xin Ni, Dong Mei   +6 more
wiley   +1 more source

Data-driven score tuning for ChooseLD: A structure-based drug design algorithm with empirical scoring and evaluation of ligand–protein docking predictability

Biophysics and Physicobiology
Computerized molecular docking methodologies are pivotal in in-silico screening, a crucial facet of modern drug design. ChooseLD, a docking simulation software, combines structure- and ligand-based drug design methods with empirical scoring.
Akihiro Masuda, Daichi Sadato, Mitsuo Iwadate   +2 more
doaj   +1 more source

Ilexoside K Ameliorates Atherosclerosis by Suppressing CD72hi Macrophages and Blocking CXCL12–CXCR4 Axis to Inhibit Endothelial Pyroptosis

Advanced Science, EarlyView.
CD72hi macrophages drive endothelial pyroptosis and accelerate atherosclerosis through CXCL12–CXCR4‐mediated immune–vascular crosstalk. Ilexoside K suppresses this pathogenic communication by modulating CXCR4‐dependent endothelial responses, reducing inflammation and plaque progression. These findings reveal a macrophage–endothelial regulatory axis and
Xingling He, Sijing Li, Jiahui Chen, Liyu Lin, Xinyu Li, Xiaojiao Zhang, Yihui Zhang, Xingling Chen, Jinjian Guo, Zhongqi Yang, Lu Lu, Shihao Ni   +11 more
wiley   +1 more source

Digoxin Alleviates Osteoarthritis by Inhibiting Macrophage Extracellular Trap Formation via Disruption of the LSP1‐SOD1 Interaction

Advanced Science, EarlyView.
Synovial macrophages in osteoarthritis upregulate LSP1, which directly binds and inhibits SOD1, triggering a redox imbalance that activates both NOX and mitochondrial ROS pathways. This cascade drives the release of macrophage extracellular traps (METs), causing chondrocyte damage and disease progression.
Yankai Pan, Xinzhe Feng, Chuanju Liu, Jianfei Tong, Zhi Li, Chenxu Liu, Yutong Dong, Chen Meng, Yihong Xu, Weidong Xu   +9 more
wiley   +1 more source

A Novel NR3C1 Frameshift Variant Associated With Familial Glucocorticoid Resistance Syndrome: An Integrated Analysis of Steroid Profiling and Structural Modeling

American Journal of Medical Genetics Part A, EarlyView.
ABSTRACT Glucocorticoid resistance syndrome (GRS) is a rare hereditary disorder caused by pathogenic variants in NR3C1, characterized by marked phenotypic heterogeneity and frequent misdiagnosis as primary aldosteronism or subclinical Cushing's syndrome.
Sufang Yun, Zhifeng Zhu, Fengye Zhou, Ying Liu, Chunfang Liang, Haitao Ju, Lin Lu, Zhaoli Yan   +7 more
wiley   +1 more source

Identification of senescence‐related genes in Parkinson's disease reveals candidate therapeutic targets and pathological processes

Animal Models and Experimental Medicine, EarlyView.
At the genomic level, a large number of differentially expressed genes (DEGs) and aging‐related DEGs have been screened. Ten hub genes, such as IFNγ and IRF7, have been identified and shown potential value in the diagnosis of PD, holding promise as novel biomarkers to facilitate early and precise diagnosis.
Haojie Wu, Tingting Liu, Xiangshu Cheng, Jianshe Wei   +3 more
wiley   +1 more source

Spectroscopic and In Silico Determination of the Structural and Antioxidant Properties of Essential Oils From Lavandula Species Cultivated in the Silivri Region of Istanbul

Journal of the American Oil Chemists' Society, EarlyView.
ABSTRACT Plants are important sources of bioactive compounds that contribute to nutrition, health maintenance, and disease prevention. In this study, the chemical composition and antioxidant potential of essential oils obtained from Lavandula angustifolia “Sevtopolis” and Lavandula × intermedia cultivated in the Silivri region of Istanbul were ...
Bilge Bicak, Beray Kizilkaya, Serda Kecel Gunduz, Aliye Demet Demirag, Sabriye Percin Ozkorucuklu   +4 more
wiley   +1 more source

AutoDock-based incremental docking protocol improves docking of large ligands

, 2012
It is well known that computer-aided docking of large ligands, with many rotatable bonds, is extremely difficult. AutoDock is a widely used docking program that can dock small ligands, with up to 5 or 6 rotatable bonds, accurately and quickly. Docking of
Dhanik, Ankur, McMurray, John S., Kavraki, Lydia E.   +2 more
core  

Dietary Mannan‐Rich Fractions Attenuate Weaning Stress in Piglets via Modulating Gut Microbiota and TLR5/NF‐κB Signaling

Animal Research and One Health, EarlyView.
This study aimed to investigate the potential of a mannan‐rich fraction (MRF) as a dietary intervention to alleviate weaning stress in piglets. Our results revealed that MRF could alleviate weaning stress by modulating the gut microbiota and the TLR5/NF‐κB signaling pathway, offering a novel and sustainable alternative to antibiotic use in swine ...
Yutong Lu, Yiwei Sun, Kun Cai, Pingli He, Gang Lin, Zengkai Qi, Hu Liu, Junshu Yan, Ning Ma   +8 more
wiley   +1 more source