Computational Modeling of Drug Diffusion from Hydrogel Matrices for Transdermal Delivery Optimization

Author : Claudia Geanina Watz, Lenuta Maria Suta, Mirela Nicolov, Daria Unguras, IoanOvidiu Sirbu, Lucretia Udrescu

Abstract :The optimization of transdermal drug delivery systems requires a precise understanding of drug diffusion behavior across polymeric matrices and skin layers. In the present study, we developed a computational algorithm that simulates the release kinetics of fisetin (used as a model drug) from various hydrogel matrices into the skin. The computational model integrates Fick’s second law of diffusion in a two-compartment system (hydrogel and skin), to closely reproduce the in vivo scenario. Simulations were performed for a range of commonly used polymers, such as: alginate, agar, acrylic acid, N-isopropylacrylamide (NIPAAm), poloxamer 407, and water-soluble chitosan derivatives. Results revealed polymer-dependent diffusion profiles, revealing the highest cumulative dose of fisetin into deeper skin layers when Poloxamer 407-based hydrogel matrix was used, whereas acrylic-based polymers exhibited high controlled release. The obtained data agrees with the ones reported in the literature. Also, our approach is complemented by in silico assessments of drug-polymer compatibility using tools, such as SwissADME, Pred-Skin and Endocrine Disruptome. Moreover, this algorithm can be adapted to simulate the release kinetics of other small molecules, offering a versatile tool for pre formulation studies and reducing the experimental load in early-stage development

Keywords :computational analysis, drug release, hydrogel matrix

Conference Name :International Conference on Mathematical ,Computational Sciences and Management (ICMACOSCMA-25)

Conference Place Istanbul, Turkey

Conference Date 30th Jun 2025