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Molecules 2018, 23(7), 1688; https://doi.org/10.3390/molecules23071688

Theoretical Model of EphA2-Ephrin A1 Inhibition

1
Department of Chemistry, Wrocław University of Science and Technology, 50370 Wrocław, Poland
2
Department of Food and Drug, University of Parma, 43100 Parma, Italy
*
Author to whom correspondence should be addressed.
Received: 1 June 2018 / Revised: 5 July 2018 / Accepted: 6 July 2018 / Published: 11 July 2018
(This article belongs to the Special Issue Molecular Modeling in Drug Design)
Full-Text   |   PDF [769 KB, uploaded 11 July 2018]   |  

Abstract

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. View Full-Text
Keywords: EphA2-ephrin A1; PPI inhibition; interaction energy EphA2-ephrin A1; PPI inhibition; interaction energy
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This is an open access article distributed under the Creative Commons Attribution License which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited. (CC BY 4.0).

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Jedwabny, W.; Lodola, A.; Dyguda-Kazimierowicz, E. Theoretical Model of EphA2-Ephrin A1 Inhibition. Molecules 2018, 23, 1688.

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