Microwaved schiff base dialdehyde cellulose-chitosan hydrogels for sustained drug release with DFT calculations

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Abstract Dialdehyde cellulose (DAC) prepared from sugarcane bagasse (SC) by an eco-friendly, fast and low-cost microwave method was used for loading and sustained release of 4-aminoacetophenone (4-AAP). DAC was reacted with chitosan (Ch) and 4-AAP via a Schiff base reaction. FTIR analysis confirmed successful Schiff base formation between DAC and Ch, evidenced by the disappearance of the DAC aldehyde peak at 1716 cm⁻1 and the appearance of the imine peak at 1631 cm⁻1, as well as strong hydrogen bonding with incorporated 4-AAP, indicated by a shift in the O–H stretch from 3336 cm⁻1 to 3330 cm⁻1.Swelling studies showed increased water absorption with higher 4-AAP content, with 4-AAP@DAC/Ch2 demonstrating pseudo-second-order kinetics and non-Fickian diffusion. The DFT calculations revealed that the 4-AAP@DAC/Ch hydrogel exhibited enhanced stability and reactivity. A significantly reduced HOMO–LUMO energy gap, coupled with negative Pi values, indicated strong interactions between DAC, chitosan, and 4-AAP. The high adsorption energy further supported the observed slow drug release, validating the experimental findings. Graphical Abstract

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