ArticleMolecular diversity2025
Network pharmacology, molecular docking, and molecular dynamics simulation analysis reveal the molecular mechanism of halociline against gastric cancer.
Article in Molecular diversity, 2025. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 12 papers.
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Who cites it
12 citing papers in PubMed, 20 citations in OpenAlex.
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- Deciphering the molecular mechanism of sesamol in inflammatory bowel disease through an integrative computational and biological evaluation of the JAK1 signalling pathway.Naunyn-Schmiedeberg's archives of pharmacology · 2026Article
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- Genetic and Molecular Interconnections Between Chronic Obstructive Pulmonary Disease and Osteoporosis: Insights from Single-Cell and Mendelian Randomization Analyses.International journal of chronic obstructive pulmonary disease · 2026Article
- GC-MS profiling and computational analysis of Balanites aegyptiaca phytoconstituents for antidiabetic activity: insights from network pharmacology and molecular docking.Naunyn-Schmiedeberg's archives of pharmacology · 2025Article
- Integrating network pharmacology and molecular modeling to decipher the anti-esophageal squamous cell carcinoma mechanisms of Bidens pilosa L.Discover oncology · 2025Article
- The Cytotoxic Activity of Secondary Metabolites from Marine-DerivedMarine drugs · 2025Review
- Identifying Therapeutic Targets and Potential Drugs for Diabetic Retinopathy: Focus on Oxidative Stress and Immune Infiltration.Journal of inflammation research · 2025Article
- Integrated computational strategies for Polypharmacological profiling and identification of anti-inflammatory targets in Rungia pectinata L.Journal of cellular and molecular medicine · 2024Article
- Network pharmacological analysis and experimental study of melatonin in chronic prostatitis/chronic pelvic pain syndrome.Naunyn-Schmiedeberg's archives of pharmacology · 2024Article
- Pyrrolidine, Piperazine, and Diazinane Alkaloids from the Marine Bacterium StrainMolecules (Basel, Switzerland) · 2024Article
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Authors and funding
5 authors at 1 institution in 1 country.
Funding
Abstract
Halociline, a derivative of alkaloids, was isolated from the marine fungus Penicillium griseofulvum by our group. This remarkable compound exhibits promising antineoplastic activity, yet the precise molecular mechanisms underlying its anticancer properties remain enigmatic. To unravel these mechanisms, we employed an integrated approach of network pharmacology analysis, molecular docking simulations, and molecular dynamics simulations to explore halociline therapeutic targets for gastric cancer. The data from network pharmacology indicate that halociline targets MAPK1, MMP-9, and PIK3CA in gastric cancer cells, potentially mediated by diverse pathways including cancer, lipid metabolism, atherosclerosis, and EGFR tyrosine kinase inhibitor resistance. Notably, molecular docking and dynamics simulations revealed a high affinity between halociline and these targets, with free binding energies (ΔE
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