Gingerol and shogaol content of Zingiber officinale Var. Rubrum and its potency as anti acnes based on in silico study

Gingerol and shogaol are the important nutraceutical constituents in ginger. The content of gingerol (6-, 8-, and 10- gingerol) and 6-shogaol in fresh and dried Zingiber officinale var. rubrum, as well as in its extract was evaluated in this study. Reverse phase high performance liquid chromatography was carried out for the quantitative analysis of the compounds. Furthermore, the potency of each compound as anti-acne was evaluated through in silico study against lipase, β-ketoacyl-ACP synthase III (KAS III), and exo-β-1,4-manosidase of Propionibacterium acnes and compared with benzoyl peroxide as control ligan using Autodock Tools, Autodock Vina, and LigPlus. The result indicated that 6-gingerol was the major constituent in fresh, dried, and extract of Z. officinale var. rubrum. The ratio of 6-gingerol to other gingerols and shogaol in the dried sample was increased twice compared to the fresh sample. Meanwhile, in Z. officinale var. rubrum extract, the ratio was comparable with those in the dried sample. In silico study revealed that 6-, 8-, 10- gingerol and 6-shogaol has lower affinity energy to lipase than control ligan. The affinity energy of those compounds to KAS III was comparable with control ligan. However, the affinity energy of all compounds to exo-β-1,4-manosidase were higher than control ligan. The percentage of binding site similarity of the compounds is mostly > 50%. All compounds pass the admetSAR test for the relative atomic mass parameter and log P. Although some parameters do not meet the ideal criteria of admetSAR, the admetSAR value of tested compounds were comparable with the control ligand. Based on in silico study, it could be concluded that the nutraceutical constituents of Z. officinale var. rubrum has the potency as anti-acne through inhibition of lipase and KAS III of P. acnes.