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Molecular docking

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

In silico investigation of novel Plasmodium Falciparum glycogen synthase kinase (pfGSk3β) inhibitors for the treatment of malaria infection

Kassim Folorunsho Adebambo, Sara Otify

Dietary flavonoids may improve insulin resistance: NHANES, network pharmacological analyses and in vitro experiments

Xiaohui Sui, Yanhong Liu, [ ... ], Guiju Zhang

Mechanistic insight into the antidiabetic effects of Ficus hispida fruits: Inhibition of intestinal glucose absorption and pancreatic beta-cell apoptosis

Nusaiba Jahan, Noimul Hasan Siddiquee, [ ... ], AFM. Shahid Ud Daula

Assessing the chemical profile and biological potentials of Tamarix smyrnensis flower extracts using different solvents by in vitro, in silico, and network methodologies

Erdi Can Aytar, Emine Incilay Torunoğlu, [ ... ], Mika Sillanpää

Investigating the mechanism of oridonin against triple-negative breast cancer based on network pharmacology and molecular docking

Yuan Zhao, Song Lan, [ ... ], Diping Yu

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