Quantum similarity studies on the antimalarial agent Artemisinin

Abstract

In this work, a QSAR analysis of antimalarial activities of a set of 21 ester and ether derivatives of dihydroartemisinin is performed by employing molecular quantum similarity indexes as descriptors. The QSAR model deals with the IC₅₀ biological response of the parasite P. falciparum, and is constructed employing a partial least square method from the quantum similarity results used as molecular descriptors, finding that a satisfactory quantitative model is obtained. A statistical analysis is performed to elucidate the relevant structural features in the biological activity, revealing the importance of the lactol oxygen conformation in dihydroartemisin.