Results 141 to 150 of about 231,170 (243)

Peptide-protein docking: from physics-based models to generative intelligence.

Chem Commun (Camb)
Ling K, Li S, Zhang Z, Shin WH, Kihara D.   +4 more
europepmc   +1 more source

IRIS: A Machine Learning-Based Pose Reranking Tool for RNA-Ligand Docking. [PDF]

ACS Omega
Amburn JA, J Rukmani S, Parks JM, Smith JC.   +3 more
europepmc   +1 more source

Engineering MnPt Bimetallic Nanozymes for Cascade Enzymatic Therapy and Enhanced Radio‐Immunotherapy

Advanced Science, EarlyView.
A CD44‐targeted MnPt bimetallic nanozyme (HD@MnO2) integrates multienzyme‐like activity with cGAS–STING activation to boost radio‐immunotherapy. Through cascade biocatalysis, it depletes glutathione, relieves hypoxia, and amplifies ROS, enhancing radiotherapy‐induced DNA damage and immunogenic cell death. The nanozyme promotes dendritic cell maturation
Wenyi Zhang, Yangyang Guo, Guoping Xu, Luhaoxiang Liu, Lin Chen, Cai Zhang, Yiming Li, Jianmin Li, Yang Zhao   +8 more
wiley   +1 more source

Exploration of Agonist and Antagonist Binding Sites within the Cytosolic AHR Complex Using Molecular Modeling. [PDF]

ACS Omega
Karabogdan I, Yanqui-Rivera F, Sayeeram D, Sadik A, Miller AK, Trump S, Röhrig UF, Opitz CA.   +7 more
europepmc   +1 more source

Synergistic Tuning of Conformational Dynamics, Electron Tunneling, and Substrate Positioning Enhances Electron Transfer in a P450 Chimera for Calcifediol Biosynthesis

Advanced Science, EarlyView.
A synergistic electron transfer (ET) optimization strategy modulating conformational dynamics, ET pathway, and substrate orientation is proposed for self‐sufficient cytochrome P450s. Guided by this strategy, a P450 variant with improved ET and catalytic efficiency was identified, and the underlying molecular basis was revealed by computational analysis.
Ziqi Liang, Xitong Song, Shuming Cheng, Yiwen Shen, Jie Zhang, Yaru Wang, Huiying Luo, Bin Yao, Binju Wang, Tao Tu   +9 more
wiley   +1 more source

Thiadiazole-azetidinone sulfonamide hybrids with antimycobacterial activity supported by structure-based analysis. [PDF]

RSC Adv
Vishwakarma SK, Mishra A, Panigrahi N, Roque-Borda CA.   +3 more
europepmc   +1 more source

NIBAN2/FLII/RREB1 Axis Drives Glioma Stem Cell Malignancy via TLR3 Pathway Activation

Advanced Science, EarlyView.
NIBAN2, highly expressed in glioma stem‐like cells (GSCs), assembles with FLII and transcription factor RREB1 to form a nuclear complex. This complex transcriptionally activates stemness‐associated genes (e.g., CD44, NANOG) and metabolic enzymes (e.g., LDHA), thereby sustaining both transcriptional and metabolic stemness programs.
Liang liang Shi, Xinwei Qiao, Yue Hu, Minjie Wang, Shaojie Yu, Zihan Gong, Yuxin Rao, Hui Zheng, Siting Chen, Lin Li, Rong Fu, Tao Liang, Jin Yao, Xiaobing Jiang, Junjun Li   +14 more
wiley   +1 more source

Exploration of Novel Chemical Spaces to Discover JAK1 Inhibitors: An Ensemble Docking-Guided Deep Learning Approach. [PDF]

ACS Omega
Raju B, Narendra G, Mohanta BK, Dixit A.
europepmc   +1 more source

Direct Extracellular Matrix Modulation Attenuates Intestinal Fibrosis via a Fibronectin‐Targeted Approach

Advanced Science, EarlyView.
Fibronectin regulates the extracellular matrix (ECM)–myofibroblast cycle through three key steps: (1) its secretion and assembly by myofibroblasts (inhibited by pUR4); (2) collagen deposition along its scaffold (inhibited by R1R2); and (3) integrin α5β1‐mediated mechanotransduction (inhibited by ATN161).
Wenlong Ma, Siyu Yang, Tengkai Wang, Di Zhang, Hewei Wu, Shichen Fu, Xiaohan Wan, Lixiang Li, Xiuli Zuo, Yanqing Li, Jiaoyang Lu   +10 more
wiley   +1 more source

ArtiDock: Accurate Machine Learning Approach to Protein-Ligand Docking Optimized for High-Throughput Virtual Screening. [PDF]

J Chem Inf Model
Voitsitskyi T, Koleiev I, Stratiichuk R, Kot O, Kyrylenko R, Savchenko I, Husak V, Yesylevskyy S, Starosyla S, Nafiiev A.   +9 more
europepmc   +1 more source