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Molecular docking

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

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

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

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

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

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

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

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

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

Jinhui Cao, Yanli Liu

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

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

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

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

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

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

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

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

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