Molecular docking study of some modified natural products as potential anticancer agents

The current work comprised the prediction of a few tetrahydrocurcumin derivatives (1-6) that Docking and DFT investigations suggest may be anti-breast cancer. The Autodock technique was carried out by MGL (Molecular Graphic Laboratory) and Discovery Studio Visualizer (DSV). Total Electron Density (TED) measurements were used to identify the adsorption sites for molecules . To identify which compounds were more effective than others, numerous factors were taken into consideration. In order to examine the inhibitory potential of tetrahydrocurcumin derivatives, the binding energy (Eb) of these compounds was used in docking simulations. DFT and docking revealed that C, THC, and THCN3 were the most effective inhibitory positions, and the least effective inhibitory positions it is THCN,THCN1 and THCN2.