Proceedings of International Conference on Applied Innovation in IT
2026/03/31, Volume 14, Issue 1, pp.297-309

Computational Investigation of Antimicrobial Properties of Chitosan Based Zinc Oxide Nanocomposites


Abdulwahhab H. Majeed, Leqaa A. Mohammed, Israa K. Mohammed, Omar G. Hammoodi, Ali Shamil Abid Khan, Mustafa A. Ibrahim, Mustafa A. Alheety, Tarunpreet Singh, Ali Destegül and Shankar Sehgal


Abstract: The limited antimicrobial efficiency and stability of pure chitosan restrict its biomedical applications; therefore, in this study, chitosan was chemically modified via Schiff base formation and further combined with ZnO nanoparticles to enhance its structural and functional properties. Commercial chitosan was reacted with different aromatic aldehydes (p-N,N-dimethylaminobenzaldehyde, p-hydroxybenzaldehyde, and salicylaldehyde) to produce novel Schiff base derivatives (chitosan–p-N,N-dimethylaminobenzaldehyde, chitosan–p-hydroxybenzaldehyde, and chitosan–salicylaldehyde), whose structures were confirmed using FTIR spectroscopy. ZnO nanoparticles were synthesized and characterized using FTIR, XRD, EDX, and FE-SEM, revealing high-quality rod-shaped particles with diameters ranging from 39 to 63 nm. These nanoparticles were homogeneously incorporated into the chitosan Schiff base derivatives through stirring and ultrasonication, forming well-dispersed nanocomposites. The antimicrobial activity of both the pure Schiff base derivatives and the ZnO-containing nanocomposites was evaluated against Staphylococcus aureus, Staphylococcus epidermidis, Escherichia coli, Klebsiella sp., and Candida albicans, with all compounds exhibiting broad-spectrum activity and inhibition zones exceeding 40 mm. The high efficacy observed experimentally is consistent with theoretical mechanistic insights, where the synergistic effects of chitosan’s cationic nature, Schiff base C=N interactions, hydrogen bonding, and ZnO-mediated ROS generation and Zn²⁺ release collectively contribute to membrane disruption, enzyme interference, and oxidative stress in microbial cells. Overall, this experimental and theoretical investigation confirms that the chitosan–aromatic Schiff base/ZnO nanocomposites are highly effective broad-spectrum antimicrobial agents with enhanced mechanistic functionality, supporting their potential application in biomedical fields.

Keywords: Chitosan, ZnO NPs, Antimicrobial Evaluation, Schiff Base, Nanocomposites.

DOI: Under indexing

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