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Molecular docking

Evaluation of the mechanism underlying melatonin action in cholestatic liver disease treatment via network pharmacology, molecular docking, and in vivo experiments

Tao Li, Jiang ZhenYu, Wang Jing

Mechanistic insights into triclosan-induced hepatotoxicity: A network toxicology and molecular docking approach

Fuzhi Liu, Yanyan Zhao, [ ... ], Zhuote Tu

In-silico target prediction and pathway analysis of propranolol as a potential therapeutic agent for hepatocellular carcinoma

Ishaq Ahmad, Shakeel Ahmad Khan, [ ... ], Abdul Wasy Zia

Exploring the toxicological mechanisms of Benzo[a]anthracene (BaA) exposure in lung adenocarcinoma (LUAD) via network toxicology, machine learning, and multi-dimensional bioinformatics analysis

Zhiyao Shi, Zhiyong Fang, [ ... ], Xixing Wang

Development of a novel konjac glucomannan/soy protein isolate/fatty acid composite film: Insights into the structure, properties and interaction mechanism

Xiumei Wang, Qingyu Song, [ ... ], Jie Pang

Potential mechanisms and effects of AFB₁-induced asthma: A comprehensive analysis based on network toxicology and molecular docking

Zhiyue Yu, Ming Gao, [ ... ], Limei Geng

Global profiling of α-glucosidase inhibitors from Citri Reticulatae Pericarpium based on affinity ultrafiltration screening coupled with UPLC-ESI-Orbitrap-MS method

Hongping Wang, Qiong Yin, [ ... ], Jun Jia

Bioactivity of Cyperus amuricus extracts against hepatocellular carcinoma and molecular docking analysis targeting the PI3K/AKT/mTOR pathway

Thanh Luan Nguyen, Thanh Khoi Tu, [ ... ], Hai Ha Pham Thi

Multi-objective QSAR prediction of ERα antagonists via SHAP-based interpretation

Jinhui Cao, Yanli Liu

Mechanistic study of plastic monomers in gestational diabetes mellitus: A network toxicology and molecular docking approach

Yingying Feng, Tingting Huang

A screening strategy for bioactive components from Amaranth: An integrated approach of network pharmacology, molecular docking and molecular dynamics simulation

Zixuan Zhao, Zhengxin Huang, [ ... ], Jinjin Tong

An evaluation of Roluperidone as a promising repurposing candidate for Alzheimer’s Disease: A Computational Investigation

Rehnuma Tanjin, Md. Al-Amin, [ ... ], Md. Faruk Hossen

Ph-triazole as a therapeutic agent for pancreatic cancer: Synthesis, in silico, and in vitro evaluation

Ningbo Zhang, Xingxing Li, [ ... ], Li Zhou

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