Design of Multi-Target Hybrid Molecules for Synergistic Therapy of Malaria and Human African Trypanosomiasis

This dataset and accompanying research article present a novel approach for the rational design of hybrid molecules targeting both malaria (Plasmodium spp.) and Human African Trypanosomiasis (Trypanosoma brucei). Using the computational platform AutoEvoChem V2.0, a series of unprecedented hybrid molecules were designed through drug repurposing, chemical modification, and multi-target optimization. The study highlights the integration of halogenated derivatives, pro-oxidant motifs, peptide targeting, and nanoparticle encapsulation to enhance synergistic effects against parasites. The dataset includes: 2D and 3D molecular structures of five hybrid molecules (Rufinamide iodide + Chloroquine, Disulfiram + Brominated Mefloquine, Clofazimine + Iodinated Lumefantrine, Modified Sulforaphane + Amodiaquine, Benserazide iodide + Artemether) Tables summarizing molecular modifications, predicted ADMET properties, and expected synergistic effects A schematic overview of multi-target mechanisms demonstrating membrane disruption, enzyme inhibition, metabolic blockade, and oxidative stress induction This work offers valuable resources for researchers in medicinal chemistry, parasitology, and drug discovery focused on neglected tropical diseases.