Title: Aggregation patterns of curcumin and piperine mixtures in different polar media

Authors: J. R. C. Santos, P. E. Abreu, J. M. C. Marques

DOI: https://doi.org/10.1039/d3cp00096f

Date: 08/11/2023

Working Group: WG2

Grant Period: 1st grant period

Grant Period Goal (number): 2

Covered deliverables from the MoU (number): 1

Countries involved: Portugal

Number of female/young/ITC coauthors: 1

Abstract: This work reports a thorough molecular dynamics investigation on the aggregation patterns of curcumin and piperine in water, ethanol and a mixture of both solvents. The low solubility of curcumin in water results in a rapid formation of very stable dimers for both keto and enol tautomers. In agreement with a higher solubility, piperine molecules move closer and farther apart several times during the simulation, which indicates the formation of a less stable dimer in water. In contrast, both curcumin and piperine are soluble in ethanol and, thus, dimers can hardly be formed in this media. In comparison with a pure-water solvent, a 30 : 70 mixture of ethanol and water significantly reduces the probability of formation of most dimers of curcumin and piperine molecules. The simulations show that larger clusters may be complex structures, but the formation of stacks (in the case of piperine and enol tautomer of curcumin) and cages (when the keto tautomer of curcumin is involved) are not rare. Furthermore, it is shown that each single molecule presents a certain degree of mobility in the cluster, especially on the surface, but without leading to dissociation.


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