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Molecular docking

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

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

Dual efficacy-toxicity of Chelidonii Herba in chronic obstructive pulmonary disease: Integrated network pharmacology, immune profiling and molecular docking

Guoliang Chen, Tianqing Wang

Uncovering key biomarkers, potential therapeutic targets and development of deep learning model in heart failure

Ming Du, Shuang He, Jiaojiao Liu, Long Yuan

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

Kassim Folorunsho Adebambo, Sara Otify

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

Investigating the anti-osteosarcoma effects of Patchouli alcohol through protein network mapping and in vitro experiments

Zeyu Zhan, He Pang, [ ... ], Bo Wei

Revealing the molecular mechanisms underlying Xuebijing against sepsis and septic acute kidney injury via bioinformatics and experimental approaches

Xing Li, Kaiqi Ren, [ ... ], Xinhua Shu

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

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

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

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

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

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

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

Saud Almawash, Sitah Alharthi

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

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

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