Artemisinin based antimalarial combination therapy (ACT) relies on drugs with a range of in vivo elimination half-life and therefore a range of fat - water solubilities. Density functional theory with the SMD solvent model was used to compute 1-octanol - water and olive oil - water ΔG org-w values and subsequent partition coefficients, Log KOW and Log KVOW respectively for twelve drugs used in ACT, nine of them based on artemisinin, two quinoline based, and lumefantrine. Least squares plots of the resulting Log K vs. the mean of smallest and largest values from elimination half-life ranges reported in the literature showed strong linear relationship when quinolin - based drug data points were omitted as statistical outliers. Computed ΔGOW were mostly within ±7 kJ/mol of those calculated from experimental Log K octanol - -water values from the literature.

Computed solubilities of antimalarial drugs used in artemisinin-based combination therapy compared to experimental in vivo elimination half-life

Macromolecular Chemistry: The Second Century

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ACS Spring 2020 National Meeting & Expo

The official archive and repository for all ACS Meetings & Expositions abstracts and select posters or presentations.