Theoretical And Cyclic Voltammetry Studies On Antimalarial Mechanism Of Artemisinin (Qinghaosu) Derivatives

Theoretical calculation methods of AM1 and PM3 have been used to calculate the electronic parameters of a series of artemisinin derivatives, With Partial Least Squares (PLS) paradigm, QSAR analysis has been performed 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). Accordingly, we have deduced that the pharmacophore of these compounds might be a triangle formed with the peroxide group and C (16). Moreover, the probable interaction fashion of artemisinin derivatives to the receptor has been obtained. On The other hand, cyclic voltammetry determination for some of the artemisinin derivatives has been carried out, from which cyclic voltammograms and reduction potentials have been obtained. The reduction potentials have a good correlation with the antimalarial activities, which indicate that the peroxide moiety of artemisinin analogs is important in the process of antimalaria. This experimental result has been tested and verifies the theoretical results.