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
Sung H, Ferlay J, Siegel RL, Laversanne M, Soerjomataram I, Jemal A, Bray F. Global cancer statistics 2020: GLOBOCAN estimates of incidence and mortality worldwide for 36 cancers in 185 countries. CA: a cancer journal for clinicians. 2021 May;71(3):209-49. [PMID]
Ganesh K, Massagué J. Targeting metastatic cancer. Nature medicine. 2021 Jan;27(1):34-44. [PMID]
Shahshahani HJ, Hayati A. Blood group discrepancies at a regional blood center. International Journal of Hematology-Oncology and Stem Cell Research. 2020 Jan 1;14(1):38. [PMID]
Roy A, Li SD. Modifying the tumor microenvironment using nanoparticle therapeutics. Wiley Interdisciplinary Reviews: nanomedicine and nanobiotechnology. 2016 Nov;8(6):891-908. [PMID]
Burmeister CA, Khan SF, Schäfer G, Mbatani N, Adams T, Moodley J, Prince S. Cervical cancer therapies: Current challenges and future perspectives. Tumour virus research. 2022 Jun 1;13:200238. [PMID]
Al Kazman BS, Harnett JE, Hanrahan JR. Traditional uses, phytochemistry and pharmacological activities of Annonacae. Molecules. 2022 May 27;27(11):3462.[PMID]
Osaigbovo AU, Adekunle AT, Omere EA. SOURSOP BOTANY, CHEMICAL COMPOSITION AND MEDICINAL PROSPECTS: A CONCISE REVIEW. Ghana Journal of Science. 2023 Jan 1;64(1). [LINK]
Zubaidi SN, Mohd Nani H, Ahmad Kamal MS, Abdul Qayyum T, Maarof S, Afzan A, Mohmad Misnan N, Hamezah HS, Baharum SN, Mediani A. Annona muricata: Comprehensive review on the ethnomedicinal, phytochemistry, and pharmacological aspects focusing on antidiabetic properties. Life. 2023 Jan 28;13(2):353.[PMID]
Nguyen MT, Nguyen VT, Minh LV, Trieu LH, Cang MH, Bui LB, Le XT, Danh VT. Determination of the phytochemical screening, total polyphenols, flavonoids content, and antioxidant activity of soursop leaves (Annona muricata Linn.). InIOP Conference Series: Materials Science and Engineering 2020 (Vol. 736, No. 6, p. 062011). IOP Publishing. [LINK]
Patil SD, Shaikh AZ, Shaikh SR, Patil DR, Jain AS, Pawar SP. A short review on anticancer fruit Annona muricata. Research Journal of Pharmacognosy and Phytochemistry. 2024;16(4):270-7. [LINK]
Mutakin M, Fauziati R, Fadhilah FN, Zuhrotun A, Amalia R, Hadisaputri YE. Pharmacological activities of soursop (Annona muricata Lin.). Molecules. 2022 Feb 10;27(4):1201.[PMID]
Coria-Téllez AV, Montalvo-Gónzalez E, Yahia EM, Obledo-Vázquez EN. Annona muricata: A comprehensive review on its traditional medicinal uses, phytochemicals, pharmacological activities, mechanisms of action and toxicity. Arabian Journal of chemistry. 2018 Jul 1;11(5):662-91. [LINK]
Gyesi JN, Opoku R, Borquaye LS. Chemical composition, total phenolic content, and antioxidant activities of the essential oils of the leaves and fruit pulp of Annona muricata L.(Soursop) from Ghana. Biochemistry research international. 2019;2019(1):4164576. [PMID]
Ilango S, Sahoo DK, Paital B, Kathirvel K, Gabriel JI, Subramaniam K, Jayachandran P, Dash RK, Hati AK, Behera TR, Mishra P. A review on annona muricata and its anticancer activity. Cancers. 2022 Sep 19;14(18):4539.[PMID]
Santos IL, Rodrigues AM, Amante ER, Silva LH. Soursop (Annona muricata) properties and perspectives for integral valorization. Foods. 2023 Mar 29;12(7):1448. [PMID]
Potts LF, Luzzio FA, Smith SC, Hetman M, Champy P, Litvan I. Annonacin in Asimina triloba fruit: implication for neurotoxicity. Neurotoxicology. 2012 Jan 1;33(1):53-8.[PMID]
Trott O, Olson AJ. AutoDock Vina: improving the speed and accuracy of docking with a new scoring function, efficient optimization, and multithreading. Journal of computational chemistry. 2010 Jan 30;31(2):455-61. [PMID]
Hsu KC, Chen YF, Lin SR, Yang JM. iGEMDOCK: a graphical environment of enhancing GEMDOCK using pharmacological interactions and post-screening analysis. BMC bioinformatics. 2011 Feb 15;12(Suppl 1):S33. [PMID]
Rady I, Bloch MB, Chamcheu RC, Banang Mbeumi S, Anwar MR, Mohamed H, Babatunde AS, Kuiate JR, Noubissi FK, El Sayed KA, Whitfield GK. Anticancer properties of graviola (Annona muricata): A comprehensive mechanistic review. Oxidative medicine and cellular longevity. 2018;2018(1):1826170. [PMID]
Qorina FO, Arsianti A, Fithrotunnisa Q, Tejaputri NA. Phytochemistry and antioxidant activity of soursop (Annona muricata) leaves. International Journal of Applied Pharmaceutics. 2019 Nov;11(6):1-6. [LINK]
Salih SM, Ahmed A. Cytotoxic Effect of Annona muricata leaf extracts on tumor cell lines in vitro. Iraqi Journal of Bioscience and Biomedical. 2024 May 8;1(1):20-6. [LINK]
Torres MP, Rachagani S, Purohit V, Pandey P, Joshi S, Moore ED, Johansson SL, Singh PK, Ganti AK, Batra SK. Graviola: a novel promising natural-derived drug that inhibits tumorigenicity and metastasis of pancreatic cancer cells in vitro and in vivo through altering cell metabolism. Cancer letters. 2012 Oct 1;323(1):29-40.[PMID]
Zeweil MM, Sadek KM, Taha NM, El-Sayed Y, Menshawy S. Graviola attenuates DMBA-induced breast cancer possibly through augmenting apoptosis and antioxidant pathway and downregulating estrogen receptors. Environmental Science and Pollution Research. 2019 May 1;26(15):15209-17. [PMID]
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