Figure 3

Quantum anti-malarial model. Starting with known anti-malarial drugs (A), quantum components (QCs) that control anti-malarial activity were identified (red and green shaded areas). Dissimilar nuclear arrangements in active molecules can have similar anti-malarial electron density transforms (EDTs). For example, even though the red-shaded area illustrated as QC2 in panel A is comprised of different atoms in a different chemical substructure, the algorithms calculated their anti-malarial EDTs to be similar to one another. The QCs (B) were calculated and visualized as described in Materials and Methods. The subsequent virtual screen identified novel compounds (C) predicted to be active against P. falciparum based on these pre-computed anti-malarial QCs, i.e., it discovered molecules with novel nuclear arrangements that carry the same anti-malarial QCs (D). Containing two symmetrical quantum components (2 × QC1) which encompass the entire molecule, GR-M009 is the most active novel compound, while the less active GR-M011 contains only one quantum component (QC2). Red dots represent oxygen atoms, dark blue dots represent nitrogen atoms, light blue dots represent carbon atoms, and yellow dots represent sulphur atoms.