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Computational chemistry

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

Targeting epigenetic regulators: In-silico discovery of natural inhibitors against histone demethylase KDM4C

Mukesh Kumar, Anusha P, [ ... ], Prakash K. Shukla

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

Jinhui Cao, Yanli Liu

Computational identification of epifriedelanol and derived analogs from Mikania cordata as potential HMG-CoA reductase inhibitors

Miruna Banu, Sheikh Sunzid Ahmed, Momtaz Begum, M. Oliur Rahman

Impingement of deposited water nanodroplets with coming nanoparticles: A molecular dynamics study

Liwei Sun, Xiaojiao Zhang, [ ... ], Xiuling Wang

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

Yingying Feng, Tingting Huang

Antibacterial efficacy of Solanum muricatum aiton metabolites against methicillin-resistant staphylococcus aureus: Insights into bioactive compounds and molecular mechanisms

Sarah Samir, Fathy A. Behery, [ ... ], Abeer H. Elmaidomy

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

Elucidating the isorhamnetin-3-O-glucoside-iNOS interaction via molecular dynamics and Hirshfeld surface analyses

Oussama Khibech, Haytham Bouammali, [ ... ], Allal Challioui

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

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

Machine learning-guided identification and simulation-based validation of potent JAK3 inhibitors for cancer therapy

Hailang Wei, Qingyun Wang

Molecular docking and MD simulations predicted quercetin as a potent human interleukin-1 beta (hIL1β) inhibitor for improved endodontic disease management

Nezar Boreak, Shroog Ali Almasoudi, [ ... ], Amani Hakami

Designing influenza virus-derived cell-penetrating peptides for antigen delivery: Integrating uptake efficiency, safety, and receptor targeting

Sanaz Sadeh, Amir Ghaemi, [ ... ], Golnaz BahramAli

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