Halogen Bonding in Haspin-Halogenated Tubercidin Complexes: Molecular Dynamics and Quantum Chemical Calculations

Halogen Bonding in Haspin-Halogenated Tubercidin Complexes: Molecular Dynamics and Quantum Chemical Calculations

Haspin, an atypical serine/threonine protein kinase, is a potential target for cancer therapy. 5-iodotubercidin (5-iTU), an adenosine derivative, has been identified as a potent Haspin inhibitor in vitro. In this paper, quantum chemical calculations and molecular dynamics (MD) simulations were emplo...

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Bibliographic Details
Main Authors: Yujing Zhou, Ming Wah Wong
Format: Article
Language:English
Published: MDPI AG 2022-01-01
Series:Molecules
Subjects:
halogen bond
noncovalent interaction
molecular dynamics simulation
density functional theory (DFT)
drug–ligand interaction
Online Access:https://www.mdpi.com/1420-3049/27/3/706

Internet

https://www.mdpi.com/1420-3049/27/3/706

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