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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Detalles Bibliográficos
Autores principales: Zhou, Yujing, Wong, Ming Wah
Formato: Online Artículo Texto
Lenguaje:English
Publicado: MDPI 2022
Materias:
Article
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8840108/
https://www.ncbi.nlm.nih.gov/pubmed/35163974
http://dx.doi.org/10.3390/molecules27030706

Internet

https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8840108/
https://www.ncbi.nlm.nih.gov/pubmed/35163974
http://dx.doi.org/10.3390/molecules27030706

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