Anticancer Study of Wonogiri’s Curcuma Xanthorhiza roxb Ethanol Fraction as Jamu by Flexible Docking Methods
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
acid479, Arginine503, Glysine478, Glutamine778, Adenine12, Guanine13, Timine9
,
Cytosine8 and Metionine782. 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.
URI
https://repo.itera.ac.id/depan/submission/SB2102160004
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