Molecular flexibility and the electrostatic moments of curcumin and its derivatives in the active site of p300: A theoretical charge density study

• Conformational differences in the active site indicate the ligands are very flexible.
• Lowest docked energies imply that cinnamoyl molecules have large binding affinity.
• An extension of positive contour is found in C–Br bonds of cinnamoyl-II & III in the active site.