Natural Products and Computational Approaches for Drug Discovery in Parasitic Diseases

Parasitic diseases continue to impose a substantial public health and socioeconomic burden, particularly in low- and middle-income regions across Latin America, Africa, and Asia. Despite this impact, therapeutic innovation has lagged other infectious diseases due to the complexity of parasite biology, limited drug pipelines, and the emergence of resistance. Natural products have historically played a decisive role in antiparasitic drug discovery, providing chemically diverse scaffolds and bioactive metabolites from plants, fungi, and microorganisms. At the same time, advances in computational biology—such as molecular modeling, virtual screening, and AI-assisted methods—have transformed early-stage drug discovery by enabling rapid identification, prioritization, and optimization of lead candidates. Integrating natural product research with computational approaches represents a promising strategy to accelerate antiparasitic therapeutic innovation.This Research Topic aims to address the need for efficient, multidisciplinary strategies to identify and optimize new antiparasitic agents by bridging natural product discovery with modern computational tools. The goal is to highlight innovative research that leverages chemical diversity from natural sources while applying in silico methods to understand molecular mechanisms, refine hit identification, and guide experimental validation. By combining these approaches, researchers can overcome limitations such as low throughput, structural complexity, or resource constraints that often impede traditional natural product screening. We seek contributions that advance the understanding of parasite–host interactions, identify novel molecular targets, explore structure–activity relationships, or propose sustainable discovery methodologies. The ultimate goal is to accelerate the development of next-generation antiparasitic compounds, promote collaboration between regions rich in biodiversity, and strengthen the global research community working on neglected parasitic diseases.We welcome submissions that explore the interface between natural product chemistry, computational biology, and parasitology. Relevant themes include: discovery and characterization of natural products with antiparasitic activity; computational techniques such as molecular docking, pharmacophore modeling, molecular dynamics simulations, MM-GBSA analyses, or machine learning applications; studies describing molecular mechanisms of target engagement; natural product libraries and biodiversity-driven bioprospecting; hybrid computational–experimental workflows; and innovations in sustainable drug discovery. Contributions may focus on protozoan, helminthic, or emerging parasitic pathogens. We encourage submissions from diverse geographical regions and interdisciplinary teams. Topic editors: Luis Daniel Goyzueta Mamani, Miguel Angel Chavez Fumagalli, Haruna Luz Barazorda-Ccahuana Source: https://www.frontiersin.org/research-topics/76009/natural-products-and-computational-approaches-for-drug-discovery-in-parasitic-diseases