Molecular Docking, Dynamic Simulation, and ADMET Analysis of the Crystal Structure of Dual-Specificity Tyrosine Phosphorylation-Regulated Kinase 2 (DYRK2) in Complex with Hypericin

Ivan ferrari

doi:10.20944/preprints202409.0123.v1

Preprint Article Version 1 This version is not peer-reviewed

Version 1 : Received: 1 September 2024 / Approved: 2 September 2024 / Online: 3 September 2024 (11:31:08 CEST)

or the first time, this communication is intended to perform the possible biological role of 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 binds to DYRK2 protein, an important receptor for cell growth and development. Indeed, from docking studies Hypericin reports a binding energy value of about -13 kcal/mol and Estimated Inhibition Constant (Ki)of ca 1nM . Regarding MD simulation.From our results, this theoretical research it could has excellent future implications in the fight against cancer disease.

DYRK2; MD simulation; Autodock 4; ADMET parameters

Biology and Life Sciences, Biology and Biotechnology

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Molecular Docking, Dynamic Simulation, and ADMET Analysis of the Crystal Structure of Dual-Specificity Tyrosine Phosphorylation-Regulated Kinase 2 (DYRK2) in Complex with Hypericin

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