Setzer, William N., Rozmus, Glenn F., Setzer, Mary C., Schmidt, Jennifer M., Vogler, Bernhard, Reeb, Sabine, Jackes, Betsy R., and Irvine, Anthony K. (2006) Bioactive principles in the bark of Pilidiostigma tropicum. Journal of Molecular Modeling, 12 (5). pp. 703-711.

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Abstract

The crude dichloromethane bark extract of Pilidiostigma tropicum (Myrtaceae) from north Queensland, Australia, shows antibacterial and cytotoxic activity. Bioactivity-directed separation led to the isolation of rhodomyrtoxin B and ursolic acid-3-p-coumarate as the biologically active materials. The structures of these compounds were elucidated on the basis of spectral analysis. The intercalation interaction of rhodomyrtoxin B with DNA was investigated using molecular mechanics and ab initio molecular-orbital techniques. A favorable π−π interaction between rhodomyrtoxin B and the cytosine–guanine base pair is predicted, but the orientation of the interaction cannot be predicted based on frontier molecular orbitals.

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