DOCKING STUDY OF CHRYSIN DERIVATIVES ON DIFFERENT TARGETS FOR ANTICANCER ACTIVITY
Some anticancer molecules using natural flavonoid chrysin were designed and docking studies were performed using Molegro Virtual Docker (MVD) software. Of the available crystal structures of the non- mutated Homo sapiens, five were selected for the final docking studies. The docking results with selected crystal structures shown that designed legends forms hydrogen bonds with at least two out of three key active site residues (Asp, Val and Lys). It also form hydrogen bonds to other active site residues, in particular Glu. The average MolDock score and the MolDock Re-rank score were obtained as -156.704 Kcal/mol and-125.649 Kcal/mol respectively. The docking results shown that some molecules fit well in the active site and interact with the residues in the active site which are crucial for their biological activity.
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