Correlating the molecular electrostatic potentials of some organic peroxides with their antimalarial activities

The molecular electrostatic potentials (MEPs) of artemisinin (also known as qinghaosu), yingzhaosu A, and some synthetic analogues have been calculate d and studied as a means of distinguishing between high and low antimalaria l activity. To facilitate comparison, the dimensionality of the MEP was red uced by Kohonen Neural Network transforms. The reduction revealed that pero xides exhibiting high antimalarial activity are characterized by a continuo us strip of negative electric potential surrounding the molecule, whereas p eroxides of lesser activity show a broken strip.