Od kompleksnih zmesi do bioaktivnih molekul
From complex mixtures to bioactive molecules : napredne strategije za odkrivanje bioaktivnih spojin naravnega izvora : advanced strategies for the discovery of bioactive natural compounds

slovenian

2025

volume 76, issue 5

dereplication   mass spectrometry   molecular networking   natural products

Slovensko farmacevtsko društvo
(Obvezni izvod spletne publikacije)

Natural products remain an important source of new drug candidates, but their discovery is often hindered by time-consuming procedures, repeated isolation of known compounds, and their challenging structural identification. As a result, numerous modern approaches have been developed that integrate computational methods with analytical data. Nuclear magnetic resonance combined with artificial intelligence and other computational tools enables the structural prediction of compounds even in complex mixtures. Significant progress in mass spectrometry and the introduction of molecular networking has further advanced the field. The latter allows efficient processing and visualization of large volumes of mass spectrometry data and facilitates the rapid structural elucidation of compounds in complex mixtures. These methods are further supported by new tools for studying compound fragmentation, which enable structural prediction directly from mass spectra. Together, these modern approaches make better use of available data and significantly accelerate the targeted and accurate identification, dereplication, and isolation of bioactive compounds from natural extracts.

20.05.2026