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- W4231574477 abstract "Ab initio investigations have been carried out to account for the antitumor activity of flavone acetic acid (FAA) and related compounds. The hydrogen-bonding conformation was chosen for all the compounds and obtained through a restricted geometry optimization with the 3-21G basis set. Three key regions in the molecular electrostatic potential isosurfaces [V(r) ∼ −0.015 au] are found to be involved in the activity. Region 1 is the most important. Its existence implies the activity and its size determines the strength of the activity. Region 2 is another factor which can change the strength of the activity. Region 3 corresponds to the hydrogen-bonding effects which have been analyzed in detail, but its role is still not clear. Finally, basis-set effects on the molecular electrostatic potential have been briefly discussed. © 1995 John Wiley & Sons, Inc." @default.
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- W4231574477 date "1995-06-05" @default.
- W4231574477 modified "2023-10-18" @default.
- W4231574477 title "Hydrogen-bonding effects, electrostatic potential, and the antitumor activity of flavone acetic acid and related compounds. I. Ab initio studies on the first stable conformations" @default.
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- W4231574477 doi "https://doi.org/10.1002/qua.560540507" @default.
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