Design and Molecular Docking Study of Antimycin A3 Analogues as Inhibitors of Anti-Apoptotic Bcl-2 of Breast Cancer


In this paper, we report the design and moleculardocking study of analogues of antimycin A3 as inhibitors of anti-apoptotic Bcl-2 of breast cancer. Twenty designed compounds and the original antimycin A3 were docked based on their interaction with breast tumor receptor binding target Bcl-2. The docking resulted in the five top-ranked compounds, namely, compounds 11, 14, 15, 16, and 20, which have a lower G binding energy, better affinity and stronger hydrogen bonding interactions to the active site of Bcl-2 than antimycin A3. Among those five top-ranked compounds, analogue compounds 11 and 14, which have an 18-membered tetralactone core and 18-membered tetraol core, respectively, exhibited the strongest hydrogen bond interaction, formed high stability conformation, and demonstrated the greatest inhibitory activity on the catalytic site of Bcl-2.

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Arsianti, A. , Fadilah, &. , Kusmardi, &. , Tanimoto, H. , Morimoto, T. and Kakiuchi, K. (2014) Design and Molecular Docking Study of Antimycin A3 Analogues as Inhibitors of Anti-Apoptotic Bcl-2 of Breast Cancer. Open Journal of Medicinal Chemistry, 4, 79-86. doi: 10.4236/ojmc.2014.43006.

Conflicts of Interest

The authors declare no conflicts of interest.


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