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Acetogenins Exhibit Potential BCL-XL Inhibitor for the Induction of Apoptosis in the Molecular Docking Study.

BACKGROUND
Anti-apoptotic protein BCL-XL plays a vital role in tumorigenesis and cancer chemotherapy resistance, resulting in a good target for cancer treatment. Understanding the function of BCL-XL has driven the progression of a new class of cancer drugs that can mimic its natural inhibitors, BH3-only proteins to trigger apoptosis. This mimicking is initiated through acetogenins due to their excellent biological properties. Acetogenins which can be isolated from Annonaceae plants, have a unique structure along with several oxygenated functionalities.


OBJECTIVE
Based on their biological capability, various acetogenins were studied in the present study and compared alongside with ABT-737 on molecular docking.


METHODS
The docking simulation of acetogenins was performed using AutoDock Vina software.


RESULTS
Our findings have shown eleven acetogenins-BCL-XL protein complex, namely, muricin B (2), muricin F (4), muricin H (6), muricin I (7), xylomaticin (9), annomontacin (12), annonacin (14), squamocin (15), squamostatin A (16), bullatacin (20) and annoreticulin (21) exhibited strong binding affinities lower than - 10.4 kcalmol-1 as compared to ABT-373-BCL-XL complex. Six hydrogen bonds along with hydrophobic interaction were detected on the complex of BCL-XL with muricin B (2), muricin G (5), corossolone (11) and isoannonacin-10-one A (18).


CONCLUSION
These findings indicated that some acetogenins could represent a new potential BCL-XL inhibitor which could mimic the BH3-only protein for the induction of apoptosis in cancer chemotherapy.