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Title

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

Authors
Jefford, Charles W.
Grigorov, Martin
Lüthi, Hans P.
Tronchet, Jean M.J.
Published in Journal of Chemical Information and Computer Sciences. 2000, vol. 40, no. 2, p. 354-357
Abstract The molecular electrostatic potentials (MEPs) of artemisinin (also known as qinghaosu), yingzhaosu A, and some synthetic analogues have been calculated and studied as a means of distinguishing between high and low antimalarial activity. To facilitate comparison, the dimensionality of the MEP was reduced by Kohonen Neural Network transforms. The reduction revealed that peroxides exhibiting high antimalarial activity are characterized by a continuous strip of negative electric potential surrounding the molecule, whereas peroxides of lesser activity show a broken strip.
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Research group Groupe Weber
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JEFFORD, Charles W. et al. Correlating the molecular electrostatic potentials of some organic peroxides with their antimalarial activities. In: Journal of Chemical Information and Computer Sciences, 2000, vol. 40, n° 2, p. 354-357. https://archive-ouverte.unige.ch/unige:3213

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Deposited on : 2009-09-21

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