Supporting Information: Exploring Novel Antimalarial Compounds Targeting Plasmodium falciparum Enoyl-ACP Reductase: Computational and Experimental Insights

Library 1 with molecules already tested in vitro against PfENR in .sdf format. for the first molecular docking. .omv file of data used for ROC curve analysis. Library 2 with molecules structurally similar to the leader molecules LD1 and LD2 in .sdf format. CHJ and TCL standards used in molecular docking and DM. Chain A of the PDB coded structure 4IGE with NADH used in the molecular docking experiment. Input files for DM in PDB format: - PfENR_NAD_CHJ_DM - PfENR_NAD_LG1_DM - PfENR_NAD_LG2_DM - PfENR_NAD_TCL_DM The md file contains all the necessary data, including the scripts, for reproducing Molecular Dynamics.

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