Please use this identifier to cite or link to this item:
Title: Influence of Sodium Salicylate on Self-Aggregation and Caffeine Solubility in Water—A New Hypothesis from Experimental and Computational Data
Authors: Vranes, Milan
Borovic M.
Drid, Patrik
Trivic, Tatjana
Tomaš R.
Janković, Nenad
Issue Date: 2022
Abstract: The present study analyzed experimental data from volumetric and viscosimetric measurements and computational simulations to understand caffeine hydration and aggregation properties in 0.1 mol∙kg−1 of sodium salicylate aqueous solution. Sodium salicylate reduces the bitter taste and increases the solubility of caffeine in water, which is the main reason for their combination in food products. The results noted in volumetric and viscosimetric measurements indicate that sodium salicylate promotes the self-aggregation of caffeine in water. After self-aggregation, the hydration number of caffeine significantly increases. Molecular simulations have allowed us to hypothesize how salicylate increases caffeine solubility. At the molecular level, relocating salicylate moiety from the parallel stacking (π–π) aromatic complex with caffeine and its hydration could be the main reason for increasing the solubility of caffeine in water. The presented study provides clear guidelines on the choice of additives to increase caffeine’s solubility in aqueous media. The choice of salicylate as an additive to increase the solubility of caffeine is very important because caffeine and salicylate are found in combination in a large number of formulations.
Type: article
DOI: 10.3390/pharmaceutics14112304
SCOPUS: 2-s2.0-85141774729
Appears in Collections:Institute for Information Technologies, Kragujevac

Page views(s)




Files in This Item:
File Description SizeFormat 
  Restricted Access
29.86 kBAdobe PDFThumbnail

Items in SCIDAR are protected by copyright, with all rights reserved, unless otherwise indicated.