Molecular Docking Study of Annona muricata Bioactive Compounds Against Caspase 3
Archives of Advances in Biosciences,
Vol. 16 No. 1 (2025),
2 March 2025
,
Page 1-9
https://doi.org/10.22037/aab.v16i1.50084
Abstract
Introduction: Soursop, or Annona muricata, is a plant that has long been used to treat a variety of illnesses, including cancer. The purpose of this study was to use an in-silico method to assess the anti-cancer activity of chemicals produced from Annona muricata.
Materials and Methods: To determine the bioactive substances found in Annona muricata that are known to have anti-cancer qualities, a thorough literature research was carried out. Following that, these substances were put through molecular docking tests against important protein targets linked to cancer, including receptors implicated in angiogenesis, apoptosis, and cell proliferation. Possible interactions between the identified Annona muricata chemicals and cancer-associated protein targets were discovered by the in-silico research.
Results: Several compounds demonstrated favorable binding interactions with Caspase-3. Coreximine showed the most favorable docking score (−6.7 kcal/mol), followed by Catechin (−6.5 kcal/mol), making these two the strongest potential bioactive or therapeutic candidates, Anomurine (−5.8 kcal/mol), Solamin (−5.4 kcal/mol), Annonacin (−4.8 kcal/mol), and Gallic acid (−4.7 kcal/mol). In contrast, the reference compound Doxorubicin displayed a weaker score (−2.2 kcal/mol). These docking values suggest potential micromolar-range affinities for several A. muricata compounds, which, while encouraging, indicate that they are likely to serve as lead compounds rather than direct therapeutic agents. The docking results highlighted promising candidates, although weaker docking indicates natural compounds’ potential advantage; however, real-world efficacy depends on multiple pharmacological factors and their biological and clinical significance can only be established through further experimental studies, including enzyme inhibition assays, cell-based apoptosis assay and in vivo validation.
Conclusion: In summary, this in-silico work opens the door for the creation of innovative natural anti-cancer treatment medicines by offering important insights into the molecular mechanisms behind Annona muricata's anti-cancer action.
- annona muricata
- soursop
- anti cancer activity
- in silico
- molecular docking
- bioactive compounds
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References
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