Probing Protein Surfaces: QSAR Analysis with Helix Mimetics.
Valeria AzzaritoPhilip RowellAnna BarnardThomas A EdwardsAndrew MacdonaldStuart L WarrinerAndrew J WilsonPublished in: Chembiochem : a European journal of chemical biology (2016)
α-Helix-mediated protein-protein interactions (PPIs) are important targets for small-molecule inhibition; however, generic approaches to inhibitor design are in their infancy and would benefit from QSAR analyses to rationalise the noncovalent basis of molecular recognition by designed ligands. Using a helix mimetic based on an oligoamide scaffold, we have exploited the power of a modular synthesis to access compounds that can readily be used to understand the noncovalent determinants of hDM2 recognition by this series of cell-active p53/hDM2 inhibitors.
Keyphrases
- small molecule
- molecular docking
- dna binding
- protein protein
- molecular dynamics
- single cell
- single molecule
- structure activity relationship
- molecular dynamics simulations
- cell therapy
- biofilm formation
- transcription factor
- weight gain
- body mass index
- amino acid
- physical activity
- bone marrow
- escherichia coli
- pseudomonas aeruginosa
- weight loss
- mesenchymal stem cells