Naslov
Influence of Sodium Salicylate on Self-Aggregation and Caffeine Solubility in Water - A New Hypothesis from Experimental and Computational Data

Autori
Vraneš, Milan ; Borović, Teona, Teodora ; Drid, Patrik ; Trivić, Tatjana ; Tomaš, Renato ; Janković, Nenad

Izvornik
Pharmaceutics (1999-4923) 14 (2022), 11; 2304, 20

Vrsta, podvrsta i kategorija rada
Radovi u časopisima, članak, znanstveni

Ključne riječi
caffeine ; sodium salicylate ; hydration ; self-aggregation ; solubility

Sažetak
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 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 viscometric 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 hypothesise 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 caffeiene and salicylate are found in combination in a large number of formulations.

Izvorni jezik
Engleski

Znanstvena područja
Kemija

POVEZANOST RADA