A combined molecular docking and charge density analysis is a new approach for medicinal research to understand drug-receptor interaction: Curcumin-AChE model

Molecular docking of curcumin in the active site (II) of AChE reveals a U-shape geometry as it is linear in gas phase (I). This conformation facilitates to form interaction with acyl and choline binding sites of AChE. The difference between the two forms explores the nature of conformational flexibility, charge density redistribution and the variation of electrostatic properties of curcumin in the active site. The ESP surface insights the curcumin-AChE interaction.