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Molecular docking

Network pharmacology and integrative bioinformatics analyses identify PDE1A as a key target of pirfenidone in idiopathic pulmonary fibrosis

Jing Wu, Haseeb Khaliq, [ ... ], Xue Yi

Chlorotoxin does not target matrix metalloproteinase-2 in glioblastoma

Eli Blaney, Meron Demeke, [ ... ], Sándor Lovas

Elucidating the binding mechanism of Caralluma tuberculata metabolites with type 2 diabetes targets through molecular docking and dynamics simulations

Amir Ali, Zia-ur-Rehman Mashwani, [ ... ], Ajaz Ahmad

Elucidating the potential carcinogenic molecular mechanisms of parabens in head and neck squamous cell carcinoma through network toxicology and molecular docking

Lei Zhao, Jianwang Yang, [ ... ], Baoshan Wang

Elucidating the mechanistic association of xylene inducing non-small cell lung cancer through network toxicology and molecular docking analysis

Hongquan Chen, Xiangpeng Chen, [ ... ], Yuanlin Qi

Integrative network pharmacology and machine learning identify potential targets of indole-3-lactic acid in colorectal cancer

Jie Li, Jian Zhang, [ ... ], Cuncheng Feng

Computational modeling for rational design of novel phenoxy tacrine derivatives targeting Alzheimer’s disease

Mohamed El Fadili, Mohammed Er-rajy, [ ... ], Menana Elhallaoui

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

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