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Molecular docking

Identification of potent antibacterial inhibitors targeting methyltransferase Mtr1/TrmD in Haemophilus influenzae via molecular dynamics simulations

Saud Almawash, Sitah Alharthi

Network pharmacology and experiments verify the effect of triptolide on extraocular muscle fibrosis

Minmin Jiang, Ping Wang, [ ... ], Shuxun Yan

Perfluorinated chemicals and adolescent respiratory health: Epidemiological evidence and mechanistic insights

Xinfeng Xu, Xinyao Jiang, [ ... ], Qian Wu

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

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

CD44 as a novel therapeutic target in pulmonary arterial hypertension: Insights from multi-omics integration and molecular docking

Wei Chen, Lingling Zhang, Haiyan Qi

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

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

Yingying Feng, Tingting Huang

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

Kassim Folorunsho Adebambo, Sara Otify

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

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

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

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

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

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