Nature-Inspired Molecules from Complex Plant Matrices: From Phytochemical Profiling to Bioactivity

Natural products research is undergoing a major transformation, moving from the simple identification of plant constituents toward understanding the functional complexity underlying phytochemical systems. Plants constitute dynamic biochemical networks, synthesizing structurally diverse specialized metabolites that have evolved as adaptive responses to environmental pressures. These molecules are now prized for their potential applications in human health, sustainable agriculture, and innovative biotechnological solutions. Despite the remarkable progress in analytical chemistry, a key challenge persists bridging the gap between comprehensive metabolite profiling and demonstrable biological activity. While the advent of hyphenated analytical techniques, including advanced chromatographic systems coupled with multi-detector arrays and high-resolution mass spectrometry, allows unprecedented insight into complex plant matrices, a holistic interpretation of these chemical landscapes remains limited. Emerging sustainable extraction methods and circular economy principles further expand the field, highlighting the dual importance of efficiency and ecological responsibility. Yet, beyond meticulous molecular identification, the integration of functional assays, metabolomic insights, and computational prediction remains essential to fully decode the biological meaning of phytochemical diversity.This Research Topic aims to promote original research and critical reviews that connect advanced phytochemical characterization with robust bioactivity validation. It seeks to stimulate cross-disciplinary dialogue among analytical chemists, natural product researchers, computational modelers, and biologists to unravel the mechanisms underlying the effects of nature-inspired molecules. The ultimate goal is to identify how chemical complexity relates to biological functionality, thereby enhancing the translation of plant-derived metabolites into applications across medicine, agriculture, and biotechnology. Specific questions addressed include how structural diversity determines biological potential, which methodological workflows most effectively integrate chemical and biological data, and how computational modeling can accelerate functional discovery.To gather further insights into analytical, biological, and sustainable aspects of natural product research, we welcome contributions spanning experimental, computational, and applied domains while excluding purely theoretical studies devoid of data. Submissions may include, but are not limited to, the following themes:- Advanced and sustainable extraction strategies for complex plant matrices- High-resolution chromatographic and mass spectrometric profiling of specialized metabolites- Bioactivity-guided fractionation and structure–activity relationship studies- Integration of metabolomics and computational approaches for functional prediction- Valorization of plant by-products and underexplored botanical resources- Methodological advances in standardization, reproducibility, and quantitative phytochemistry Topic editors: Ritesh Raju, Luana PULVIRENTI Source: https://www.frontiersin.org/research-topics/80960/nature-inspired-molecules-from-complex-plant-matrices-from-phytochemical-profiling-to-bioactivity