Theoretical Study of the Biological Role of Hypericin in DYRK2 Protein
Keywords:
DYRK2, Hypericin, cancer, Docking analysisAbstract
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.
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