Natural Products as Enzyme Inhibitors: Chemical Characterization and Bioactivity

Dear Colleagues,

Natural products have long played an important role in the discovery of enzyme inhibitors, serving as a rich source of biologically active scaffolds. Enzymes involved in key physiological and pathological processes (metabolic regulation, neurotransmission, inflammation, microbial survival, cancer progression, etc.) remain important therapeutic targets, and natural compounds continue to inspire drug discovery and mechanistic enzymology.

Advances in isolation techniques, spectroscopic characterization, and bioassay-guided fractionation have expanded the range of enzyme-inhibiting natural products derived from plants, microorganisms, marine organisms, and other natural sources. Mixtures, including extracts and essential oils, are also recognized as relevant sources of enzyme inhibitors, provided that their composition is rigorously defined. The integration of computational tools, such as molecular docking, molecular dynamics simulations, and quantitative structure-activity relationship (QSAR) studies, has enabled deeper insight into enzyme-ligand interactions at the molecular level. When combined with biochemical and kinetic studies, these approaches allow for a more comprehensive understanding of inhibition mechanisms and structure–activity relationships.

This Special Issue aims to highlight the following:

(1) Natural products and natural-product-derived compounds, including chemically characterized mixtures and extracts, as enzyme inhibitors from discovery to mechanistic understanding.

(2) Comprehensive chemical characterization using spectroscopic and analytical methods (e.g., NMR, GC-MS, LC-MS, and related techniques).

(3) Integration of experimental and computational approaches, including molecular docking, molecular dynamics, and QSAR analyses.

Prof. Dr. Niko Radulović
Guest Editor

Dr. Dragan Zlatković
Guest Editor Assistant

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