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A SAR and QSAR Study of New Artemisinin Compounds with Antimalarial Activity
2013
Molecules
The Hartree-Fock method and the 6-31G** basis set were employed to calculate the molecular properties of artemisinin and 20 derivatives with antimalarial activity. Maps of molecular electrostatic potential (MEPs) and molecular docking were used to investigate the interaction between ligands and the receptor (heme). Principal component analysis and hierarchical cluster analysis were employed to select the most important descriptors related to activity. The correlation between biological activity
doi:10.3390/molecules19010367
pmid:24381053
fatcat:uq6vu3pqrjaydbrv7uykjbckou