3rd International Conference on Chemo and BioInformatics, Kragujevac, September 25-26. 2025. (pp. 176-179)
AUTOR(I) / AUTHOR(S): T. T. Borović, A. Vukov, J. Selak, S. Papović, S. Belić, N. Cáko Bagány, S. Gadžurić, M. Vraneš
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DOI: 10.46793/ICCBIKG25.176B
SAŽETAK / ABSTRACT:
This study examines the physicochemical behavior of caffeine in methyl salicylate via solubility, density, viscosity, and sound velocity measurements (293.15–313.15 K). Thermodynamic parameters were derived from the data and validated with molecular dynamics simulations. Results show that caffeine influences molecular interactions and clathrate-like solvent structuring without forming self-aggregates. The system is highly relevant for pharmaceutical and cosmetic applications, particularly topical and transdermal caffeine delivery.
KLJUČNE REČI / KEYWORDS:
Caffeine, Methyl salicylate, Density, Viscosity, MD simulation
PROJEKAT / ACKNOWLEDGEMENT:
Secretariat for Higher Education and Scientific Research of the Autonomous Province of Vojvodina, Serbia (Grant No. 142-451-2545/2021-01/2), and the Ministry of Science, Technological Development and Innovation of the Republic of Serbia (Grant No. 451-03-47/2023-01/200125).
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