Abstract:
Relationships between biological activity and molecular properties of 68 antimalarial artemisinin compounds were investigated in the quantitative manner. All compounds were geometrically optimized at the HF/3-21G level. Totally 102 molecular properties covering hydrophobicity, polarizability, electronic, and steric parameters were calculated from the optimized structures. The activities against 2 different strains of malarial parasites, D-6 and W-2, were taken from the literatures. Statistical analyses were performed to find the relationships between the activities and the calculated molecular properties. Models with good to excellent predictive ability were obtained for both strains. The models were shown to predict activities of compounds in the testing set very close to the experimental values. The models also supply information on how to modify the structure to enhance the antimalarial activities.
