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Structural and Functional View of Polypharmacology.
Aurelio Moya-García1,2, Tolulope Adeyelu3, Felix A Kruger4,5
1University College London, Institute of Structural and Molecular Biology, London, UK. aurelio.moya@ucl.ac.uk.
Scientific Reports
|September 2, 2017
Summary
Protein domains guide drug design. This study identifies druggable protein families (CATH functional families) and analyzes their network properties to understand drug side effects, revealing conserved binding sites and central network positions.
Area of Science:
- Structural biology
- Pharmacology
- Bioinformatics
Background:
- Protein domains are key mediators of drug-protein interactions, underpinning the principle of polypharmacology.
- Understanding these interactions is crucial for designing effective multi-target drugs.
Purpose of the Study:
- To associate multi-target drugs with CATH functional families by analyzing drug target enrichment.
- To investigate the network properties of druggable CATH functional families and their relationship with drug side effects.
Main Methods:
- Overrepresentation analysis to link drugs to CATH functional families.
- Network analysis of protein functional networks to study druggable families.
- Examination of drug binding site conservation and network positions.
Main Results:
- Identified CATH functional families enriched with drug targets (druggable families).
- Druggable families exhibit conserved drug binding sites among relatives.
- These families occupy central positions in protein networks and are less associated with drug side effects.
Conclusions:
- CATH functional families can serve as a basis for identifying drug-target interactions.
- This approach offers a novel direction for drug target identification and polypharmacology research.
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