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As the beneficial effects of curcumin have often been reported to be limitedto its small concentrations, we have undertaken a study to find the aggregationproperties of curcumin in water by varying the number of monomers. Ourmolecular dynamics simulation results show that the equilibrated structure isalways an aggregated state with remarkable structural rearrangements as we varythe number of curcumin monomers from 4 to 16 monomers. We find that curcuminmonomers form clusters in a very definite pattern where they tend to aggregateboth in parallel and anti-parallel orientation of the phenyl rings, often seenin the formation of beta-sheet in proteins. A considerable enhancement in thepopulation of parallel alignments is observed with increasing the system sizefrom 12 to 16 curcumin monomers. Due to the prevalence of such parallelalignment for large system size, a more closely packed cluster is formed withmaximum number of hydrophobic contacts. We also follow the pathway of clustergrowth, in particular the transition from the initial segregated to the finalaggregated state. We find the existence of a metastable structural intermediateinvolving a number of intermediate-sized clusters dispersed in the solution.The course of aggregation bears similarity to nucleation and growth in highlymetastable state. The final aggregated form remains stable with total exclusionof water from its sequestered hydrophobic core. We also investigate waterstructure near the cluster surface along with their orientation. We find thatwater molecules form a distorted tetrahedral geometry in the 1st solvationlayer of the cluster, interacting strongly with hydrophilic groups at thesurface of curcumin. The dynamics of such quasi-bound water molecules near thesurface of curcumin cluster is considerably slower than the bulk signifying arestricted motion as often found in protein hydration layer.

journal of chemical physics online/the journal of chemical physics/journal of chemical physics

Hydrophobic hydration driven self-assembly of Curcumin in water:  Similarities to nucleation and growth under large metastability, and an  analysis of water dynamics at heterogeneous surfaces