Anticancer Study of Wonogiri's Curcuma Xanthorhiza roxb Ethanol Fraction as Jamu by Flexible Docking Methods,
ABSTRACT
Wonogiri's Curcuma Xanthorizha roxb in Indonesia is famously consumed as traditional drinking called as Jamu. It contains active phytochemical compounds called as curcuminoids in its ethanol fraction. Curcuminoids are natural derivative compounds comprised by three major substances, such as curcumins, demetoxycurcumins and bisdemetoxycurcumin. Those of reported to have anticancer activity. Most of the cancer cells show such a rapid duplication that surely fast in growing and proliferating, both characteristics are driven by enzymes called as Topoisomerase, more precisely, type II DNA topoisomerase. According to those of activity, curcuminoids are very potential to be investigated. Flexible docking methods, a kind of Bioinformatics study, is method that cheap, fast and easy enough to use. It has been widely used and strongly aimed to give prediction about such the potential compounds. Flexible docking between curcuminoids and active sites of type II DNA topoisomerase performed using Autodock vina reveals that curcuminoids have various interactions and bondings among active site areas Aspartic acid 479 , Arginine 503 , Glysine 478 , Glutamine 778 , Adenine 12 , Guanine 13 , Timine 9 , Cytosine 8 and Metionine 782. Exposure of Gibbs free energy to curcuminoids docking study show the structure-dependent increase in binding value compared to standard etoposide. Gibbs free energy of curcumin is-9.2 kcalmol-1 noted as the highest followed by-8.6 kcalmol-1 of demetoxycurcumin and-8.2 kcalmol-1 of bisdemetoxycurcumin for the second and third respectively. ADME/Tox assessment performed using ACDLab software results that curcumin shows a number of problems in its bioavailability however curcuminoids are relatively safe to consume generally. These data suggest that curcuminoids predicted to have potential as anticancer activity. Furthermore, Wonogiri's curcuminoids contained in Jamu as traditional drinking formulas predicted safe to consume bioinformatically.
Keywords: Bioinformatics, curcuminoids, flexible docking, Gibbs free energy, type II DNA topoisomerase
Figure 6. Validation of Conformational Interaction Results
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