A reactive sorption method has been devised for the purification of artemisinin from Artemisia annua extract using a polymeric adsorbent loaded with specific ligands. These ligands were designed by molecular simulation to selectively adsorb artemisinin. The specific interactions of artemisinin with different polymeric adsorbents in organic solvents of varying polarity were further quantified in terms of interaction energy, atomic charges, and vibrational spectral analysis. Solvation studies indicate use of methanol for adsorption while ethyl acetate for desorption of artemisinin. Batch equilibrium and dynamic adsorption- desorption studies were conducted to establish optimum parameters for the purification process. A weakly basic polymeric adsorbent with tertiary amino groups was chosen for artemisinic acid. After adsorption the final purity of artemisinin increases up to 90%.