Abstract
Zerumbone is a known anti-cancer herbal compound. However, the actual protein target is not fully understood or known. This investigation focus on the association of zerumbone in HCT116 colon cancer cell proliferation and its link with TNF-alpha. The study shows that with the increasing concentration of zerumbone, there was a reduction of HCT116 cells proliferation based on the cell line study and hence higher TNF-alpha inhibition based on the TNF-alpha assay. The study also emphasizes on the computational aspect by investigating the molecular docking analysis of zerumbone against TNF-alpha. The docked complex was further validated using molecular dynamics simulation studies. The docking analysis observed that alpha-beta unsaturated carbonyl scaffold is an important moiety for the anti-cancer activity of zerumbone. Furthermore, the DFT analysis also confirms the reactivity nature of zerumbone based on the frontier molecular orbital analysis.
Highlights
Colorectal or colon cancers occur because of unhealthy lifestyle and old age and in some cases because of genetic factors[1,2]
The present investigation deals with the anti-cancer activity of zerumbone against HCT116 cells and its subsequent role in TNF-alpha inhibition in cancer cell proliferation
The cell line assay of HCT116 observed the death of the cells after 24 hours of treatment with 20–30 μM zerumbone concentration (Fig. 1A,B)
Summary
The cell line assay of HCT116 observed the death of the cells after 24 hours of treatment with 20–30 μM zerumbone concentration (Fig. 1A,B). The structure of zerumbone is 90% similar to α-humulene except that zerumbone has an extra alpha-beta unsaturated carbonyl group which makes zerumbone an active biomolecule. This may be the reason for zerumbone possessing an overall favourable docking score than α-humulene at the active site of the TNF-alpha enzyme. Murakami et al observed that the absence of alpha-beta unsaturated carbonyl group in compounds such as alpha-humulene, were unable to disrupt various tumour promoter enzymes
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