Abstract
Artemisinins with activity against K-1 strains of P. falciparum were modeled with the HF/3-21G method. To identify key features of the artemisinins necessary for their activities, MEP maps were built and used. The PCA and HCA studies showed that the variables HOMO-1 energy, DM, Q1, BA, and nCs are responsible for the separation between more active and less active compounds. A PLS model with three principal components explaining 89% of total information was built for 18/5 compounds in the training/external validation set. As an application, we analyzed the MEP maps and tested our PLS model to predict the log RA of 15 artemisinins whose biological tests were not performed with them yet.
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