Next Article in Journal
Green Tea Quality Evaluation Based on Its Catechins and Metals Composition in Combination with Chemometric Analysis
Next Article in Special Issue
Comparative Study of Carborane- and Phenyl-Modified Adenosine Derivatives as Ligands for the A2A and A3 Adenosine Receptors Based on a Rigid in Silico Docking and Radioligand Replacement Assay
Previous Article in Journal
N-Butanol Subfraction of Brassica Rapa L. Promotes Reactive Oxygen Species Production and Induces Apoptosis of A549 Lung Adenocarcinoma Cells via Mitochondria-Dependent Pathway
Previous Article in Special Issue
Targeting Dynamical Binding Processes in the Design of Non-Antibiotic Anti-Adhesives by Molecular Simulation—The Example of FimH
Open AccessArticle

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

Figure 1

MDPI and ACS Style

Jedwabny, W.; Lodola, A.; Dyguda-Kazimierowicz, E. Theoretical Model of EphA2-Ephrin A1 Inhibition. Molecules 2018, 23, 1688. https://doi.org/10.3390/molecules23071688

AMA Style

Jedwabny W, Lodola A, Dyguda-Kazimierowicz E. Theoretical Model of EphA2-Ephrin A1 Inhibition. Molecules. 2018; 23(7):1688. https://doi.org/10.3390/molecules23071688

Chicago/Turabian Style

Jedwabny, Wiktoria; Lodola, Alessio; Dyguda-Kazimierowicz, Edyta. 2018. "Theoretical Model of EphA2-Ephrin A1 Inhibition" Molecules 23, no. 7: 1688. https://doi.org/10.3390/molecules23071688

Find Other Styles
Note that from the first issue of 2016, MDPI journals use article numbers instead of page numbers. See further details here.

Article Access Map by Country/Region

1
Search more from Scilit
 
Search
Back to TopTop