Results 171 to 180 of about 77,593 (305)

Diffusion‐Based Generative Model With Scaffold‐Hopping Strategy Yields Highly Potent Bioactive Molecules

Advanced Science, EarlyView.
SMarT‐Diff introduces a multi‐objective generative paradigm that integrates scaffold hopping with structure‐aware scoring to enable controlled exploration beyond the training distribution. The framework consistently balances drug‐likeness, synthesizes accessibility and bioactivity, yielding chemically diverse candidates with enhanced properties.
Yuwei Yang, Xiaoqing Gong, Shukai Gu, Jing Li, Bo Liu, Yanan Tian, Qianqian Zhang, Xiaojun Yao, Huanxiang Liu   +8 more
wiley   +1 more source

Molecular Docking Simulation Studies Identifies Potential Natural Product Derived-Antiwolbachial Compounds as Filaricides against Onchocerciasis. [PDF]

Biomedicines, 2021
Kwofie SK, Broni E, Yunus FU, Nsoh J, Adoboe D, Miller WA, Wilson MD.   +6 more
europepmc   +1 more source

Sulfated Cyclocarya Paliurus Polysaccharide Sorchestrates the Gut Microbiome to Mobilize a Host‐Derived 12‐HEPE Against Ulcerative Colitis

Advanced Science, EarlyView.
A sulfated polysaccharide (SCP) from Cyclocarya paliurus alleviates ulcerative colitis by reshaping the gut microbiome. This remodeled microbiota orchestrates the upregulation of the host‐derived lipid 12‐HEPE, which directly inhibits the TLR4/NF‐κB pathway to suppress inflammation.
Xianxiang Chen, Mingyue Shen, Rui Zhang, Zhibing Huang, Hui Niu, Qiang Yu, Yi Chen, Xiangwen Pan, Liyuan Rong, Huiliang Wen, Jun Yang, Jianhua Xie   +11 more
wiley   +1 more source

Ciclopirox Olamine Inhibits the NLRP3 Inflammasome to Alleviate Inflammatory Diseases

Advanced Science, EarlyView.
There is no drug targeting the NLRP3 inflammasome that has been approved for use in clinical settings. Ciclopirox olamine (CPX), an antifungal agent approved by the US Food and Drug Administration (FDA), is identified as a specific and potent NLRP3 inflammasome inhibitor. CPX targets the NACHT domain of NLRP3 at Y381 to impair NLRP3 oligomerization and
Xinyu Xia, Hui You, Ke Zhang, Hui Jiang, Hongping Liu, Lianghua Liu, Aijie Zhang, You Zhou   +7 more
wiley   +1 more source

Supramolecular Assembly of Stepped‐Persistent ROS Nanogenerator for Sustained Tumor Immunotherapy

Advanced Science, EarlyView.
ROS catalytic systems often fail to achieve both effective tumor elimination and persistent immune activation due to their monotonous ROS production profiles. A stepped‐persistent ROS nanogenerator was developed by supramolecularly assembling multiple ROS generation modules within a nanofiber structure to simultaneously extend ROS generation duration ...
Zhenqiang Wang, Ming Qin, Wenjing Lai, Shiwen Chen, Fengling Wang, Dandan Xie, Maohua Chen, Changpeng Hu, Kui Wang, Rong Zhang, Guobing Li   +10 more
wiley   +1 more source

Targeting PLD3 Reverses the Immunosuppressive Niche by Reprogramming Tumor‐Associated Macrophages and Potentiates Antitumor Immunity

Advanced Science, EarlyView.
PLD3 activates the lysosomal‐AKT‐NF‐κB axis to drive cellular senescence in macrophages, establishing an immunosuppressive TME by limiting the infiltration of cytotoxic T, NK, and NKT cells, which confers resistance to anti‐PD‐1 therapy. Abrine inhibits PLD3 expression, restoring antitumor immunity and synergizing with anti‐PD‐1 treatment.
Xingtu Qin, Qiong Li, Xuemei Xu, Yuhan Wu, Yin Zhu, Jieqiong Wu, Yuan Fang, Qiubei Chen, Shuyang Wang, Jiang Yu, Yaping Ye, Hongli Jiao   +11 more
wiley   +1 more source

Integration of epidemiological surveys, network pharmacology, and molecular docking simulation to explore the potential key targets of propofol-induced euphoria. [PDF]

Naunyn Schmiedebergs Arch Pharmacol
Wang L, Liao Z, Qiu G, Yang B.
europepmc   +1 more source

A Non‐Canonical Core Transcriptional Regulatory Circuit Orchestrates Chromatin Reprogramming to Drive Osimertinib Resistance in Non‐Small Cell Lung Cancer

Advanced Science, EarlyView.
A non‐canonical core transcriptional regulatory circuit, composed of ID3, SMAD3, and NR2F2, drives Osimertinib resistance in non‐small cell lung cancer through super‐enhancer‐mediated activation of EPAS1, which couples neuroendocrine differentiation with ferroptosis evasion.
Aochu Liu, Zhenguo Liu, Lizhen Jiang, Andong Huang, Xinqing Lin, Xinyue Li, Bingyuan Liu, Shiwen Hu, Qiang Pan, Junjun Huang, Liyuan Yin, Liling Jiang, Wei Yi, Wenjun Mao, Yueyuan Zheng, Xianping Shi   +15 more
wiley   +1 more source

Dapagliflozin in Chronic Kidney Disease: Insights from Network Pharmacology and Molecular Docking Simulation. [PDF]

Life (Basel)
Phongphithakchai A, Tedasen A, Netphakdee R, Leelawattana R, Srithongkul T, Raksasuk S, Huang JC, Chatatikun M.   +7 more
europepmc   +1 more source

Anti-HIV-drug and phyto-flavonoid combination against SARS-CoV-2: a molecular docking-simulation base assessment. [PDF]

J Biomol Struct Dyn, 2022
Swain SS, Singh SR, Sahoo A, Hussain T, Pati S.   +4 more
europepmc   +1 more source