Theoretical Study of the Biological Role of Hypericin in DYRK2 Protein

I.V. Ferrari¹ , A. Cavallo² , G. Giuntoli³ , I. Foffa⁴ , G. Soldani⁵ , P. Losi⁶

Section:Research Paper, Product Type: Journal-Paper
Vol.10 , Issue.3 , pp.41-46, Jun-2022

Online published on Jun 30, 2022

Copyright © I.V. Ferrari, A. Cavallo, G. Giuntoli, I. Foffa, G. Soldani, P. Losi . 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.
 

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Abstract :
For the first time, this communication is intended to investigate the possible biological role of the natural compound Hypericin in the Crystal Structure of dual-specificity tyrosine phosphorylation regulated kinase 2 (DYRK2), by Molecular and Dynamic Simulation. From Docking analysis by Autodock Vina and Autodock 4, Hypericin shows a significant ability to bind to DYRK2 protein, an important receptor for cell growth and development. Indeed, from our docking studies, this substance reports an excellent Binding Energy value of about -13.00 kcal/mol with Inhibition Constant value (Ki) of 1 nMolar. Although our results are encouraging there remain many open questions and in Vitro and in Vivo studies to confirm our findings.

Key-Words / Index Term :
DYRK2, Hypericin, cancer, Docking analysis

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