Molecular docking studies of bioactive compounds from the leaves of Epiphyllum oxypetalum against Treponema pallidum, Zika virus and liver cirrhosis

ABSTRACT

The Epiphyllum oxypetalum is a unique plant that belongs to a cactaceae family. Traditionally, this plant mainly curessexually transmitted diseases, liver infection, and antiviral disease. The molecular docking analysis was done againstvirulent bacterial and viral enzymes. The protein responsible for bacterial and viral disease were studied and retrievedfrom Protein Data Bank. The bioactive compounds of E. oxypetalum were docked against Treponema pallidum,liver cirrhosis, and Zika virus (ZIKV). The result obtained with better binding interactions against T. pallidum wasMegastigmatrienone with −5.02Kcal/mol followed by liver cirrhosis was Megastigmatrienone with −4.58Kcal/moland against ZIKV was Testerone cypionate with −7.84Kcal/mol. Thus, the molecular docking interactions showsbetter potential of inhibition against virulent enzymes and the bioactive compounds of E. oxypetalum leave whichcould be used as a lead for treating the diseases, such as Syphilis, liver cirrhosis, and ZIKV.