Neglected Tropical Diseases such as Chagas disease, leishmaniasis, tuberculosis, malaria, filariasis, and schistosomiasis affect over one billion people globally, particularly in low-income regions, and there is an urgent need for innovative therapeutic strategies. The integration of experimental and in silico methods has greatly accelerated the discovery and optimization of bioactive compounds from natural sources, providing insights into their mechanisms of action. Computational techniques allow researchers to screen large databases of synthetic for specific biological activities, while experimental methods validate these findings. This combined approach has revolutionized drug discovery and holds significant promise for developing new drugs and therapies for a wide range of diseases.The goal of this Research Topic is to advance the field of medicinal chemistry in addressing NTDs by putting a spotlight the latest research fronts regarding advancements in synthetic or natural bio-actives (pure form, NOT plant extracts, etc.) for NTDs. The aim is to highlight the latest advancements in medicinal chemistry that address these diseases, fostering the development of effective, accessible, and affordable treatments by leveraging innovative chemical design, synthesis, and optimization. Focus areas include identifying novel bioactive compounds from both natural and synthetic in origins, enhancing their pharmacokinetic properties, and elucidating their mechanisms of action against NTD pathogens. This work seeks to contribute significantly to global health by providing new treatment options for diseases that disproportionately affect impoverished populations, ultimately improving health outcomes and quality of life in affected regions.We welcome Original Research, Review, Mini Review and Perspective articles on themes including, but not limited to:• Evaluation of synthetic/pure bio-actives compounds obtained from microorganisms, marine organisms, and from plant and animal sources or syntheses• Extraction and characterization of bio-active compounds from natural sources• Semi-synthesis of bio-active compounds from natural sources• In vitro and in vivo evaluations of natural or synthetic compounds• SAR and QSAR to optimize synthesized compounds• Investigation of ADMETox properties of compounds• Virtual screening, docking, and molecular dynamics of natural compounds• Drug repurposing• Optimization of pharmacokinetic properties
Neglected Tropical Diseases such as Chagas disease, leishmaniasis, tuberculosis, malaria, filariasis, and schistosomiasis affect over one billion people globally, particularly in low-income regions, and there is an urgent need for innovative therapeutic strategies. The integration of experimental and in silico methods has greatly accelerated the discovery and optimization of bioactive compounds from natural sources, providing insights into their mechanisms of action. Computational techniques allow researchers to screen large databases of synthetic for specific biological activities, while experimental methods validate these findings. This combined approach has revolutionized drug discovery and holds significant promise for developing new drugs and therapies for a wide range of diseases.The goal of this Research Topic is to advance the field of medicinal chemistry in addressing NTDs by putting a spotlight the latest research fronts regarding advancements in synthetic or natural bio-actives (pure form, NOT plant extracts, etc.) for NTDs. The aim is to highlight the latest advancements in medicinal chemistry that address these diseases, fostering the development of effective, accessible, and affordable treatments by leveraging innovative chemical design, synthesis, and optimization. Focus areas include identifying novel bioactive compounds from both natural and synthetic in origins, enhancing their pharmacokinetic properties, and elucidating their mechanisms of action against NTD pathogens. This work seeks to contribute significantly to global health by providing new treatment options for diseases that disproportionately affect impoverished populations, ultimately improving health outcomes and quality of life in affected regions.We welcome Original Research, Review, Mini Review and Perspective articles on themes including, but not limited to:• Evaluation of synthetic/pure bio-actives compounds obtained from microorganisms, marine organisms, and from plant and animal sources or syntheses• Extraction and characterization of bio-active compounds from natural sources• Semi-synthesis of bio-active compounds from natural sources• In vitro and in vivo evaluations of natural or synthetic compounds• SAR and QSAR to optimize synthesized compounds• Investigation of ADMETox properties of compounds• Virtual screening, docking, and molecular dynamics of natural compounds• Drug repurposing• Optimization of pharmacokinetic properties