Exploration of the selective binding mechanism of GSK3β via molecular modeling and molecular dynamics simulation studies
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Summary
The results revealed that the exposure of the terminal triazole ring of PF-367 into the solvent environment may be responsible for the weak binding complex of CDK2−PF-367, which was confirmed by the binding free energy calculations and the identified key residues contributing to the binding interaction.
- Type
- article
- Published
- 2020-01-27
- Cited by
- 3
- References
- 47
- OpenAlex
- https://openalex.org/W3001511793
- Semantic Scholar
- https://api.semanticscholar.org/CorpusID:210925939
Keywords
Chemistry, Molecular dynamics, GSK-3, Docking (animal), Kinase
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Cited by
- Deciphering Selectivity Mechanism of BRD9 and TAF1(2) toward Inhibitors Based on Multiple Short Molecular Dynamics Simulations and MM-GBSA Calculations
- Molecular dynamics simulations on interactions of five antibiotics with luciferase of Vibrio Qinghaiensis sp.-Q67.
- Semisynthetic Flavonoids as GSK-3β Inhibitors: Computational Methods and Enzymatic Assay
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