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Updated: Aug 13, 2026

Incorporating Target Protein Structure Flexibility and Dynamics in Computational Drug Discovery Using Ensemble-Based Docking Analysis
Published on: June 20, 2025
A common protein fold topology shared by flavonoid biosynthetic enzymes and therapeutic targets
Bernadette M McArdle1, Marc R Campitelli, Ronald J Quinn
1Natural Product Discovery, Eskitis Institute, Griffith University, Brisbane, Queensland, 4111, Australia.
Abstract:
The relationship between a natural product's biosynthetic enzyme and its therapeutic target is unknown. The concept of protein fold topologies, as a determining factor in recognition, has been developed through molecular modeling techniques. We have shown that biosynthetic enzymes and the therapeutic targets of three classes of natural products that inhibit protein kinases share a common protein fold topology (PFT) and cavity recognition points despite having different fold type classifications. The clinical agent flavopiridol would have been identified by this new approach.
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