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Artemisinin and 18 derivatives with antimalarial activity against W-2 strains  of Plasmodium falciparum were studied through quantum chemistry and  multivariate analysis. The geometry optimization of the structures was  realized with the Hartree-Fock (HF) theory and 3-21G basis set. Maps of  molecular electrostatic potential (MEP) and molecular docking were used to  investigate the interaction between the ligands and the receptor (heme).  Principal Component Analysis (PCA) and Hierarchical Cluster Analysis (HCA)  were employed to select the most important descriptors related to activity. A  predictive model was generated by the Partial Least Square (PLS) method  through 15 molecules and 4 used as an external validation set, which were  selected in the training set, the validation parameters of which are Q2 =  0.85 and R2 = 0.86. The model included as molecular parameters, the radial  distribution function, RDF060e, the hydration energy, HE, and the distance  between the O1 atom from the ligand and the iron atom from heme, d(Fe-O1).  Thus, the synthesis of new derivatives may follow the results of the MEP maps  and the PLS analysis

A study of new antimalarial artemisinins through molecular modeling and multivariate analysis