Hl. Jiang et al., THEORETICAL AND CYCLIC VOLTAMMETRY STUDIES ON ANTIMALARIAL MECHANISM OF ARTEMISININ (QINGHAOSU) DERIVATIVES, Indian journal of chemistry. Sect. B: organic chemistry, including medical chemistry, 36(2), 1997, pp. 154-160
Theoretical calculation methods of AM1 and PM3 have been used to calcu
late the electronic parameters of a series of artemisinin derivatives,
With Partial Least Squares (PLS) paradigm, QSAR analysis has been per
formed for the electronic parameters with the antimalarial activities
of artemisinin derivatives. The calculation results Indicate that the
activity of the artemisinin derivatives is in direct proportion to the
bond strength of the peroxide bridges (- C(10) - O(1) - O(2) - C(6)-)
, bond order of O(5) - C(6) and net atomic charges of C(16). According
ly, we have deduced that the pharmacophore of these compounds might be
a triangle formed with the peroxide group and C (16). Moreover, the p
robable interaction fashion of artemisinin derivatives to the receptor
has been obtained. On The other hand, cyclic voltammetry determinatio
n for some of the artemisinin derivatives has been carried out, from w
hich cyclic voltammograms and reduction potentials have been obtained.
The reduction potentials have a good correlation with the antimalaria
l activities, which indicate that the peroxide moiety of artemisinin a
nalogs is important in the process of antimalaria. This experimental r
esult has been tested and verifies the theoretical results.