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All the computational studies were carried out in the
Windows-based Discovery Studio 1.7 modeling and
simulation environment.24 The ligands to be docked
were constructed within DS Visualizer Pro and then
prepared for the docking simulations using the Pre-
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crystallographic structure of trans,trans-farnesol in
complex with human MAO-B (2BK3.pdb)22 was re-
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site was identified by the LigandFit flood-filling algo-
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the LigandFit application of Discovery Studio. This
docking protocol employed total ligand flexibility
whereby the final ligand conformations were deter-
mined by the Monte Carlo conformation search meth-
od set to a variable number of trial runs. The docked
ligands were further refined using in situ ligand mini-
mization with the Smart Minimizer algorithm. All the
application modules within Discovery Studio were set
to their default values and 10 docking solutions were
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Petzer, J. P. Bioorg. Med. Chem. 2006, 14, 3512.
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24. Accelrys Discovery Studio 1.7, Accelrys Software Inc.,
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Acknowledgments
´
The NMR and MS spectra were recorded by Andre Jou-
26. Khalil, A. A.; Davies, B.; Castagnoli, N., Jr. Bioorg. Med.
Chem. 2006, 14, 3392.
bert, Johan Jordaan, and Louis Fourie of the SASOL
Centre for Chemistry, North-West University. This
work was supported by grants from the National Re-
search Foundation and the Medical Research Council,
South Africa.
27. Chen, J. F.; Xu, K.; Petzer, J. P.; Staal, R.; Xu, Y. H.;
Beilstein, M.; Sonsalla, P. K.; Castagnoli, K.; Castagnoli,
N., Jr.; Schwarzschild, M. A. J. Neurosci. 2001, 21, RC143.
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