Quantum similarity studies on the antimalarial agent Artemisinin
Álvaro Fernández, Luís Rincón, Rafael Almeida · Journal of Computational Methods in Sciences and Engineering · 2009
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 const ructed 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.