QSAR Study, Molecular Docking and Molecular Dynamic Simulation of Aurora Kinase Inhibitors Derived from Imidazo[4,5-
ADMET
Aurora kinase
MM/PBSA
QSAR
free energy landscape
molecular designing
molecular docking
molecular dynamic simulation
Journal
Molecules (Basel, Switzerland)
ISSN: 1420-3049
Titre abrégé: Molecules
Pays: Switzerland
ID NLM: 100964009
Informations de publication
Date de publication:
13 Apr 2024
13 Apr 2024
Historique:
received:
09
03
2024
revised:
03
04
2024
accepted:
05
04
2024
medline:
27
4
2024
pubmed:
27
4
2024
entrez:
27
4
2024
Statut:
epublish
Résumé
Cancer is a serious threat to human life and social development and the use of scientific methods for cancer prevention and control is necessary. In this study, HQSAR, CoMFA, CoMSIA and TopomerCoMFA methods are used to establish models of 65 imidazo[4,5-
Identifiants
pubmed: 38675594
pii: molecules29081772
doi: 10.3390/molecules29081772
pii:
doi:
Substances chimiques
Pyridines
0
Protein Kinase Inhibitors
0
Aurora Kinases
EC 2.7.11.1
Imidazoles
0
Antineoplastic Agents
0
Types de publication
Journal Article
Langues
eng
Sous-ensembles de citation
IM
Subventions
Organisme : Natural Science Basic Research Program of Shaanxi
ID : 2021JQ-602
Organisme : Scientific Research Program Funded by Shaanxi Provincial Education Department
ID : 21JK0831
Organisme : Young Talent Fund of Association for Science and Technology in Shaanxi，China
ID : 20220454
Organisme : the Natural Science Foundation of Shaanxi Province
ID : 2019JM -237
Organisme : the Graduate Innovation Fund of Shaanxi University of Science and Technology
ID : None
Organisme : the National Natural Science Foundation of China
ID : 52204075