Halogen Bonding in Haspin-Halogenated Tubercidin Complexes: Molecular Dynamics and Quantum Chemical Calculations.
density functional theory (DFT)
drug–ligand interaction
halogen bond
molecular dynamics simulation
noncovalent interaction
Journal
Molecules (Basel, Switzerland)
ISSN: 1420-3049
Titre abrégé: Molecules
Pays: Switzerland
ID NLM: 100964009
Informations de publication
Date de publication:
21 Jan 2022
21 Jan 2022
Historique:
received:
23
12
2021
revised:
16
01
2022
accepted:
19
01
2022
entrez:
15
2
2022
pubmed:
16
2
2022
medline:
23
2
2022
Statut:
epublish
Résumé
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 employed to identify and quantitatively confirm the presence of halogen bonding (XB), specifically halogen∙∙∙π (aromatic) interaction between halogenated tubercidin ligands with Haspin. Consistent with previous theoretical finding, the site specificity of the XB binding over the
Identifiants
pubmed: 35163974
pii: molecules27030706
doi: 10.3390/molecules27030706
pmc: PMC8840108
pii:
doi:
Substances chimiques
Halogens
0
Intracellular Signaling Peptides and Proteins
0
Ligands
0
5-iodotubercidin
24386-93-4
HASPIN protein, human
EC 2.7.11.1
Protein Serine-Threonine Kinases
EC 2.7.11.1
Tubercidin
M351LCX45Y
Types de publication
Journal Article
Langues
eng
Sous-ensembles de citation
IM
Subventions
Organisme : Ministry of Education
ID : MOE2016-T2-1-087
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