Influence of stereoisomer of dispiro-1,2,4,5-tetraoxanes on their binding mode with heme and on antimalarial activity: molecular docking studies

Quantum chemical calculations and automated molecular docking simulations of 13 dispiro-1,2,4,5-tetraoxane compounds were carried out to elucidate the most probable isomer(s) responsible for their antimalarial activity and to investigate an influence of stereoisomer on their binding mode with heme and on antimalarial activity.