Asian Journal of Biomedical and Pharmaceutical Sciences

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In Silico Interaction Studies on Inhibitory Action of endophytic fungal Diketopiperazine and its related compounds on Heat-Shock Protein 90 (Hsp90)

In silico interaction studies of twenty diketopiperazines (DKPs) that include the endophytic fungal diketopiperazine; hexahydropyrrollo[1,2-a]pyrazine-1,4-dione and its related compounds were screened against the cancer protein Hsp90 using Autodock Vina. The docking scores indicate that of the compounds screened, 4,4'-(1,2-dimethyl-1,2-ethanediyl)bis-2,6-piperazinedione was most potent with docking score of -7.5 Kcal/mol. This value was better than the standard drugs; Geldanamycin, 17-(Allylamino) Geldanamycin and Alvespimycin (17DMAG). Therefore, this study recommends the consideration of Diketopiperazines for further in vitro and in vivo studies towards its development as anticancer drug.

Author(s): Sharma R, Vijaya Kumar BS