DOCKING STUDY OF CHRYSIN DERIVATIVES ON DIFFERENT TARGETS FOR ANTICANCER ACTIVITY
Abstract
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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References
2. Mohammed HA, Ba LA, Bhurkhloz T, Schumann E, Diesel B, Zapp J, Kiemer AK, Riesc, Hartmann RW, Hosny M, Jacob C, Facile synthesis of chrysin-derivatives with promising activities as aromatase inhibitors, NPC, 2011, 6, 31-34.
3. Gehlhaar DK, Verkhivker G, Rejto PA, Fogel DB, Fogel LJ, Freer ST, Docking Conformationally Flexible Small Molecules into a Protein Binding Site through Evolutionary Programming, Proceedings of the Fourth International Conference on Evolutionary Programming, 1995, 123-124.
4. Ramachandran GN, Sasisekharan V,) Conformation of polypeptides and proteins, Adv Protein Chem, 1968, 23, 243-438.
5. Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE, The Protein Data Bank, Nucleic Acids Res, 2000, 24, 235-242.
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