Aqueous supramolecular assemblies generated by novel chitosan and bile acids derivatives with potential biomedical use
DOI:
https://doi.org/10.65093/aci.v16.n3.2025.34Keywords:
deoxycholic acid, chitosan gels, FT-ATR deconvolution, AI-assisted modelingAbstract
Deoxycholic acid (DCA) modified with chitosan in ionic aqueous solution created amphiphilic polymers that self-assembled. FTIR-ATR spectroscopy allowed the study of its spatial and chemical specificity by identifying C-H, O-H, and N-H vibrations in the spectral range from (2700 cm⁻¹ to 3700 cm⁻¹). The OH stretching band of water was resolved by deconvolution and Gaussian curve fitting, classifying the type of strong hydrogen bonds (~3200-3450 cm⁻¹), weak bonds, or free OH (~3550-3650 cm⁻¹). their distribution allowed us to propose 3D aggregate structures with AI-assisted modeling (MAIA), which coexist with each other through hydrophobic and van der Waals forces, governed by predictable thermodynamic principles and the influence of the synthesis method. Their thermal stability was determined in a range of 20°C-60°C, observing structural rearrangements that formed elastic hydrogels, which changed to a rigid arrangement generating electrostatic cooperativity when the temperature increased. These studies provided input for their use as host systems for hydrophobic molecules and other medical applications.
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