A Computational Study on Antimalarial Dispiro-1,2,4-Trioxolanes
This work employed computational chemistry to study dispiro-1,2,4-trioxolanes with antimalarial activities against K-1 strains of Plasmodium falciparum. Molecules were optimized with B3LYP/631G* method. Maps of molecular electrostatic potential helped to identify features related to
their activities. Molecular docking was performed to study the complex formed. A predictive model was generated by PLS method, with three latent variables explaining 99.8% of the total variance, Q
2 = 0 87, R
2 = 0.85, obtained for 16/4 molecules in the training/external
validation set. The descriptors selected for the model were the binding free energy, logarithm of octanol-water partition coefficient (logP) and molecular volume. As an application, we tested our PLS model to predict the pIC50 of 20 dispiro-1,2,4-trioxolanes whose biological
tests were not performed with them yet. Three compounds showed higher antimalarial activity than artemether and artesunate.
Keywords: CHEMOMETRICS; DISPIRO-1,2,4-TRIOXOLANES; MEP MAPS; MOLECULAR DOCKING; QSAR
Document Type: Research Article
Publication date: 01 September 2011
- Journal of Computational and Theoretical Nanoscience is an international peer-reviewed journal with a wide-ranging coverage, consolidates research activities in all aspects of computational and theoretical nanoscience into a single reference source. This journal offers scientists and engineers peer-reviewed research papers in all aspects of computational and theoretical nanoscience and nanotechnology in chemistry, physics, materials science, engineering and biology to publish original full papers and timely state-of-the-art reviews and short communications encompassing the fundamental and applied research.
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