Journal of Molecular Modeling

, Volume 16, Issue 2, pp 311–326

Cancer-relevant biochemical targets of cytotoxic Lonchocarpus flavonoids: A molecular docking analysis

Original Paper

DOI: 10.1007/s00894-009-0547-5

Cite this article as:
Cassidy, C.E. & Setzer, W.N. J Mol Model (2010) 16: 311. doi:10.1007/s00894-009-0547-5


A molecular docking investigation has been carried out on cytotoxic prenylated flavonoids from Lonchocarpus haberi with cancer-relevant chemotherapeutic targets known to be inhibited by flavonoids. Two molecular docking programs, Molegro and ArgusDock, were used to compare the binding energies of Lonchocarpus flavonoids with other flavonoids, inhibitors, or known ligands, to aromatase (CYP 19), fatty acid synthase (FAS), xanthine oxidase (XO), cyclooxygenases (COX-1 and COX-2), lipoxygenase (LOX-3), ornithine decarboxylase (ODC), protein tyrosine kinase (PTK), phosphoinositide 3-kinase (PI3K), protein kinase C (PKC), topoisomerase II (ATP binding site), ATP binding cassette (ABC) transporter, and phospholipase A2 (PLA). The Lonchocarpus flavonoids examined in this study exhibited docking energies comparable to or stronger than other flavonoids that had been previously shown to be effective inhibitors of these enzymes. Furthermore, prenylated flavonoids, such as the Lonchocarpus flavonoids and xanthohumol, generally showed greater binding energies than the non-prenylated flavonoids. We conclude, therefore, that the Lonchocarpus flavonoids possibly owe their cytotoxic activity by inhibition of one or more of these enzymes.

Prenylated flavonoids from Lonchocarpus haberi


CancerFlavonoidsLonchocarpus haberiMolecular docking

Copyright information

© Springer-Verlag 2009

Authors and Affiliations

  1. 1.Department of ChemistryUniversity of Alabama in HuntsvilleHuntsvilleUSA