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Molecular docking studies of Brucein D as a potential inhibitor of the Bcl-2 anti-apoptotic protein

  • Pandu Ishaq Nandana ,
  • Haerani Rasyid ,
  • Prihantono ,
  • Ika Yustisia ,
  • Lukman Hakim ,


Link of Video Abstract:

Brucein D (BrD), a quassinoid isolated from Brucea javanica fruit, reportedly demonstrates anti-tumor activity. Bcl-2 is an anti-apoptotic protein that inhibits apoptosis and leads to cancer progression. This study aims to evaluate the inhibitory effect of BrD against the anti-apoptotic protein Bcl-2 by molecular docking study.

Methods: We investigated the activity of BrD against Bcl-2 through molecular docking in silico compared to the chemotherapeutic drugs doxorubicin and docetaxel. Molecular docking analysis was conducted using the Lipinski rule of five drug-likeness analyses, PASS Online prediction, PyRx v0.8, Discovery Studio DS BIOVIA 2016 v16, and PyMol v2.4.

Results: Current results show that BrD is qualified as a drug and can pass cell membranes without toxicity. The PASS prediction also shows that BrD can be activated as an anti-neoplastic inside the human body with Pa higher than Pi. BrD can make a constant and stable bond to Bcl-2 with a binding energy of -8.3 kcal/mol, almost equal to doxorubicin and docetaxel. BrD can form six types of hydrogen bonds that show stability to temperature and pressure.

Conclusion: BrD has shown to be a promising alternative for an anti-cancer drug by inhibiting the Bcl-2 anti-apoptotic protein with low toxicity in normal cells.


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How to Cite

Nandana, P. I., Rasyid, H. ., Prihantono, Yustisia, I., & Hakim, L. . (2023). Molecular docking studies of Brucein D as a potential inhibitor of the Bcl-2 anti-apoptotic protein. Bali Medical Journal, 12(2), 2148–2152.