P. Barraja, P. Diana, A. Lauria, A. Passannanti, A.M. Almerico, C. Minnei, S. Longu, D. Congiu, C. Musiu, and P. La Colla Bioorg. Med. Chem. 7 1999 1591
G. Cirrincione, A.M. Almerico, P. Barraja, P. Diana, A. Lauria, A. Passannanti, C. Musiu, A. Pani, P. Murtas, C. Minnei, M.E. Marongiu, and P. La Colla J. Med. Chem. 42 1999 2561
Semi-empirical molecular orbital calculations were run on an Indigo-2 Silicon Graphics work station by using the Vamp (V 6.5) software, supplied by Oxford Molecular-Accelrys. The structures of the molecules were fully optimized in vacuo and in DMSO by SCF calculation with PM3 method according to J.J.P. Stewart J. Comput. Chem. 10 1989 209 221
13C NMR chemical shifts by the neural-net technique was obtained according to T. Clark, G. Ruahut, and A. Breindl J. Mol. Mod. 1 1955 22 Tables with full data are available as supplementary material
In the protocol, each cell line is inoculated and preincubated on a microtiter plate. Test agents are then added at a single concentration and the culture incubated for 48 h. End-point determinations are made with alamar blue (G.D. Gray, and E. Wickstrom Biotechniques 21 1996 780) Results for each test agent are reported as the percent of growth of the treated cells when compared to the untreated control cells. Compounds which reduce the growth of any one of the cell lines to approximately 32% or less (negative numbers indicate cell kill) are passed on for evaluation in the full panel of 60 cell lines over a 5-log dose range
The calculations were performed with the software TSAR (V 3.2), supplied by Oxford Molecular-Accelrys, running on an Indigo II Silicon Graphics work station
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V.N. Viswanadhan, A.K. Ghose, G.R. Revankar, and R.K. Robin J. Chem. Inf. Comput. Sci. 29 1989 163
