Computational and molecular characterization of Chitosan derivatives by means of graph-theoretic parameters

Abstract

Chitin and chitosan are the most significant polysaccharides, having a wide range of uses in biopolymers, the biological sciences, and other domains. Its derivatives, hydrogels, are frequently employed in biomedical settings. Adsorbents for metals and dyes from industrial waste are among the other uses. Chitosan-based hydrogels are commonly used in pharmaceuticals for tablets and proteins. Most of these hydrogels consist of polysaccharides, such as chitosan and its derivatives. Their chemical structure is depicted as a chemical blueprint, and the arrangement of components and vertex data is analyzed. In this work, polynomials of chitosan-derived polysaccharides are determined for various topology coindices using a non-adjacent pairing vertices approach. Extensions of M-polynomials for neighboring vertices are called CoM-polynomials. Real numbers known as topology coindices are used to describe a chemical compound's molecular structure and can be used to investigate physicochemical properties relevant to QSPR/QSAR (Quantitative structure- activity relationship) research. CoM-polynomials are calculated for chitosan derivatives, including gamma, beta, and alpha chitin. In comparison to chitosan derivatives, CoM-polynomials of topological coindices based on 7 degrees were found.