Theoretical Model of EphA2-Ephrin A1 Inhibition

This work aims at the theoretical description of EphA2-ephrin A1 inhibition by small molecules. Recently proposed ab initio-based scoring models, comprising long-range components of interaction energy, is tested on lithocholic acid class inhibitors of this protein⁻protein interaction (PPI) against c...

Full description

Saved in:
Bibliographic Details
Published in:Molecules (Basel, Switzerland) Switzerland), 2018-07, Vol.23 (7), p.1688
Main Authors: Jedwabny, Wiktoria, Lodola, Alessio, Dyguda-Kazimierowicz, Edyta
Format: Article
Language:English
Subjects:
Amino acids
Binding Sites
Energy
EphA2 protein
EphA2-ephrin A1
Ephrin-A1 - chemistry
Ephrin-A1 - metabolism
Homeostasis
Inhibition
Inhibitors
interaction energy
Kinases
Ligands
Models, Biological
PPI inhibition
Proteins
Receptor, EphA2 - chemistry
Receptor, EphA2 - metabolism
Scoring models
Solvation
Static Electricity
Thermodynamics
Citations: Items that this one cites
Items that cite this one
Online Access:Get full text
Tags: Add Tag
No Tags, Be the first to tag this record!
Description
Summary:This work aims at the theoretical description of EphA2-ephrin A1 inhibition by small molecules. Recently proposed ab initio-based scoring models, comprising long-range components of interaction energy, is tested on lithocholic acid class inhibitors of this protein⁻protein interaction (PPI) against common empirical descriptors. We show that, although limited to compounds with similar solvation energy, the ab initio model is able to rank the set of selected inhibitors more effectively than empirical scoring functions, aiding the design of novel compounds.
ISSN:1420-3049
1420-3049
DOI:10.3390/molecules23071688