Recent advances in botanical sciences have highlighted the significance of understanding the evolutionary and biogeographic processes underlying phytometabolite diversity in medicinal plants. The intersection of phylogenetics and metabolomics, often termed pharmacophylogeny, has revealed that closely related plant lineages frequently share similar phytochemical profiles and medicinal properties. However, despite the development of frameworks such as pharmacophylomics for linking evolutionary relationships with chemical traits, fundamental questions remain regarding the ways in which spatial and ecological factors influence the distribution, diversity, and evolutionary trajectories of medicinally relevant metabolites. Notably, important gaps exist in our mechanistic comprehension of how evolutionary history and geographical gradients jointly structure hotspots of chemodiversity and drive the innovations critical for drug discovery and therapeutic development.

A growing body of research has mapped both phylogenetic and metabolic diversity across various regions, uncovering biogeographic centers rich in unique phytochemicals. Studies integrating genomics, transcriptomics, and metabolomics have begun to unravel the biosynthetic pathways that underlie plant chemical diversity, while remote sensing and advanced bioinformatics enable finer-scale characterization of these traits across landscapes. Yet, ongoing debates persist regarding the roles of environmental drivers—such as climate, soil composition, and microbiome interactions—and historical events in shaping patterns of medicinal trait assembly. There remains a need for more robust, integrative approaches capable of disentangling correlation from causation, and translating evolutionary and biogeographic models into actionable tools for conservation and sustainable resource management.

This Research Topic aims to advance the field by synthesizing evolutionary, spatial, and ecological perspectives to better understand the mechanisms that drive the diversity and distribution of medicinal phytometabolites. We seek to foster a transdisciplinary dialogue that leverages spatial phylogenetics, advanced omics, and predictive modeling to move beyond descriptive mapping and towards a mechanistic, predictive framework. Key objectives include addressing how evolutionary legacy, contemporary environments, and biotic interactions shape phytometabolite diversity; mapping the geographic and phylogenetic distribution of bioactive compounds; and elucidating the factors that give rise to medicinal hotspots. Ultimately, this initiative strives to inform biodiscovery, conservation, and the sustainable utilization of botanical resources under global change.

To gather further insights in the evolutionary and spatial determinants of phytometabolite diversity in medicinal plants, we welcome studies that address empirical, theoretical, or methodological aspects within these boundaries. Contributions may include original research, reviews, short communications, and methodological papers focused on:
o Evolutionary patterns and phylogenetic conservation/convergence of bioactive phytometabolites

o Spatial mapping of medicinal plant lineages and regional chemodiversity

o Historical and contemporary ecological drivers (e.g., climate, soil, microbiome) of phytochemical evolution

o Integration of multi-omics data for pathway elucidation in spatial and phylogenetic contexts

o Predictive modeling of phytometabolite presence in unexplored or understudied plant taxa

o Innovative technologies or bioinformatics for integrating spatial, phylogenetic, and chemical datasets

We encourage a wide range of article types including original research, reviews, short communications, and technology and methods papers.

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Unveiling evolutionary and spatial dynamics of phytometabolite diversity in medicinal plants