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- W2377761410 abstract "Objective: To elucidate the mechanism of bioactivities of flavonoid aglycones , the interaction ability and mode between flavonoid aglycones and epidermal growth factor recepto(rEGFR) were studied with docking calculation. Methods: The crystal structures of EGFR were downloaded from RCSB Protein Data Bank. The structures of flavonoid aglycones were collected as the ligands. The Schrodinger 8.0 software was employed to dock ligands into receptor, and the binding mode and docking scores were analyzed. Results: Flavonoid aglycones and EGFR can bind well. The binding mode can be classified into type Ⅰ , Ⅱ and Ⅲ. H-bond and lipophilic interaction can be seen at active sites in the well binding modes. Substitution at position 5, 7 and 4′will mostly affect the binding-mode, and at position 3, 7, 3′and 4′will mostly affectthe binding ability. Conclusion: Among flavonoid aglycones, there might be selective EGFR inhibitors and multiple targeted PTKs inhibitors. The binding mode and ability can be affected by the substitution of different positions or groups. The results suggest that flavonoid aglycones be potential anti-tumor leads." @default.
- W2377761410 created "2016-06-24" @default.
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- W2377761410 date "2009-01-01" @default.
- W2377761410 modified "2023-09-24" @default.
- W2377761410 title "Theoretic studies on binding mode between flavonoid aglycones and epidermal growth factor receptor" @default.
- W2377761410 hasPublicationYear "2009" @default.
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