Curcumin [1,7-bis (4-hydroxy-3 methoxyphenyl)-1,6-heptadiene-3,5-dione]  is a natural compound which is extracted from the rhizome of Curcuma longa. It has a significant anti-cancer property by inhibiting Histone Deacetylase enzyme.  However, the valuable therapeutic potential of Curcumin is limited by poor solubility, chemical instability and restriction bioavailability.  To minimize these limitations;  a Computational study was carried out to identify Curcumin’s  anti-cancer potential in  Di Methyl Sulfoxide (DMSO)  media  by focusing its’ different  isomers.