Computing Molecular Descriptors of Chitosan Derivatives and its M-Polynomial Expressions

Abstract

The fundamental topology of the structure of chemical compounds can be better understood by the method of topological indices /numerical descriptors. Topological index depicts the chemical characteristic of a molecule in numerical form. Topological indices are used for modelling of physicochemical, biological, and pharmacokinetic properties of the compounds. It plays vital role in the QSAR/QSPR studies. Descriptor’s ability to extract information typically depends on the type of molecular representation used and the specified algorithm. These numerical values help the researchers in choosing the right compound for the drug design. Chitin and chitosan derivatives act as excellent suppressor of anti-tumour and anticancer activities in living beings. The increasing morbidity and mortality rate worldwide is correlated with two most important diseases viz., obesity and diabetes. To improve health condition and prevention of chronic diseases such as asthma, arthritis, hepatitis, gastritis, atherosclerosis etc, chitin, chitosan and their derivatives play as immune-enhancing anti-inflammatory potential. As chitin and chitosan have remarkable applications discussed above, this work pinpoints on computing a polynomial from which topological indices can be extracted for specific values of the parameters. In this work, the focus is on a type of polynomial known as M-polynomial from which various 11 degree-based TIs are derived for molecular graph of chitosan derivatives such as α, β and γ -chitins.