The crystal structure of thiamine chloride monohydrate (C12HI7C1N4OS.H20) has been determined from three-dimensional diffractometer data. The crystals are monoclinic, space group P21/c, with four molecules in the unit cell; a= 8"914 (3), b= 16-775 (3), c= 10.405 (1)/~, fl= 94-28 (2) °. The structure was refined by the full-matrix least-squares technique to a final R value of 0"033 for the 2368 observed reflections. The conformation found for the free base of thiamine is very similar to that which is observed for the protonated form. The absence of the proton on the pyrimidine ring reduces the latter's 'quinoidar character, but the bond to the amino group, although longer in the unprotonated compound, still exhibits considerable double-bond character.

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By inspiration of good Akt1 inhibitory and cytotoxic activity of our previously screened hits 1 and 2, a series of novel benzopyrans 3a-c, 4 and phenylpyrazoles 5a-c, 6a-b, and 7 were designed, synthesized, and biologically evaluated for their in vitro Akt1 inhibitory and cytotoxic activity. The results revealed that all of these compounds showed moderate-to-excellent antiproliferative effects against the tested cancer cell lines (i.e. HL-60, OVCAR, PC-3, and HepG2). Among them, compounds 3a and 3c exhibited preferable Akt1 inhibitory activities (IC(50) of 3a and 3c are 6.18 and 5.28 μm, respectively), while compounds 4, 5a-c, 6a-b, and 7 only showed weak Akt1 inhibitory activities. Consequently, we used molecular docking and dynamic simulation to propose a mode of binding between Akt1 and the 3c compound.

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