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Molecular docking

Synthesis, molecular docking study, MD simulation, ADMET, and drug likeness of new thiazolo[3,2-a]pyridine-6,8-dicarbonitrile derivatives as potential anti-diabetic agents

Fatemeh Aghahosseini, Mohammad Bayat, [ ... ], Fatemeh Safari

Identification of a new myotropic decapeptide from the skin secretion of the red-eyed leaf frog, Agalychnis callidryas

Yitian Gao, Renjie Li, [ ... ], Di Wu

In silico exploration of potent flavonoids for dengue therapeutics

Anuraj Phunyal, Achyut Adhikari, Jhashanath Adhikari Subin

Enhancement of neutrophil chemotaxis by trans-anethole-treated Staphylococcus aureus strains

Paweł Kwiatkowski, Aleksandra Tabiś, [ ... ], Iwona Wojciechowska-Koszko

Molecular insights into the inhibitory potential of anthocyanidins on glucokinase regulatory protein

Christian Kenneth, Daru Seto Bagus Anugrah, Jeffry Julianus, Sendy Junedi

Integrated study of Quercetin as a potent SARS-CoV-2 RdRp inhibitor: Binding interactions, MD simulations, and In vitro assays

Ahmed M. Metwaly, Esmail M. El-Fakharany, [ ... ], Ibrahim. H. Eissa

Systematic characterization of the effective constituents and molecular mechanisms of Ardisiae Japonicae Herba using UPLC-Orbitrap Fusion MS and network pharmacology

Suxiang Feng, Jie Yuan, [ ... ], Jiansheng Li

Unveiling the potential of phytochemicals to inhibit nuclear receptor binding SET domain protein 2 for cancer: Pharmacophore screening, molecular docking, ADME properties, and molecular dynamics simulation investigations

Gamal A. Mohamed, Hossam M. Abdallah, [ ... ], Abdulrahim A. Alzain

Network pharmacology and in silico analysis reveal Kochiae Fructus as a potential therapeutic against atopic dermatitis through immunomodulatory pathway interactions

Shakeel Ahmad Khan

Cytotoxic metabolites from Sinularia levi supported by network pharmacology

Mingna Sun, Miada F. Abdelwahab, [ ... ], Basma Khalaf Mahmoud

Computer simulation approach to the identification of visfatin-derived angiogenic peptides

Ji Myung Choi, Srimai Vuppala, [ ... ], Bo Sun Joo

LC-MS profiling and cytotoxic activity of Angiopteris helferiana against HepG2 cell line: Molecular insight to investigate anticancer agent

Bipindra Pandey, Shankar Thapa, [ ... ], Poojashree V.

Exploring potential drug targets for SLE through Mendelian randomization and network pharmacology

Yanan Xu, Zelin Wang, Tiewen Jia, Shufen Liang

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