Identification of Potential Phytoestrogen of Selected Compounds from Zingiber cassumunar Roxb. Rhizomes Using PharmMapper and Molecular Docking

Abstract

Zingiber cassumunar Roxb. is a well-known medicinal herb in traditional medicines of South-East Asia for the treatment of inflammation. The therapeutic uses also include the treatment of primary dysmenorrhea and menstruation cycle irregularity. These activities may be attributed to the binding of receptors in the human body. In this research, reverse docking of compound D, dimethoxyphenylbutadiene (DMPBD), Trans-3-(3,4-dimethoxy-phenyl)-4-[(E)-3΄,4΄-dimethoxy-styryl]cyclohex-1-ene (Tran-1) and Trans-3-(4-hydroxy-3-methoxy-phenyl)-4-[(E)-3΄,4΄-dimethoxy-styryl]cyclo-hex-1-ene (Tran-2) which are chemical compounds found in the rhizomes of this plant were subjected to PharmMapper web server. The results showed carbonic anhydrase 2 and estrogen receptors as likely targets for compound D and DMPBD. The molecular docking of the four compounds was conducted with AutoDock Vina in PyRx 0.8 suite, and the binding energies of compound D and DMPBD on carbonic anhydrase 2 were found at a moderate level (-5.2 to -5.3 kcal/mol). For estrogen receptors, compound D and DMPBD exhibited a fair, binding pattern and energy (-6.2 to -6.9 kcal/mol). In comparison, Tran-1 and Tran-2 showed better binding pattern and energy in estrogen-α (1A52) (-6.9 to -7.5 kcal/mol) than in estrogen-β (1X7J) (-4.1 to -5.7 kcal/mol). We concluded that there was a correlation between selected phytoestrogen compounds and estrogen receptors.