AUTHOR=Khalid Waheed , Yousaf Shamaila 

TITLE=Elucidating structure–property relationships of guar gum biomolecules: insights from M-polynomial and QSPR modeling

JOURNAL=Frontiers in Chemistry

VOLUME=12

YEAR=2024

URL=https://www.frontiersin.org/journals/chemistry/articles/10.3389/fchem.2024.1410876

DOI=10.3389/fchem.2024.1410876

ISSN=2296-2646

ABSTRACT=<p>This study investigates the quantitative structure–property relationship (QSPR) modeling of guar gum biomolecules, focusing on their structural parameters. Guar gum, a polysaccharide with diverse industrial applications, exhibits various properties such as viscosity, solubility, and emulsifying ability, which are influenced by its molecular structure. In this research, <inline-formula id="inf2"><mml:math id="m2" xmlns:mml="http://www.w3.org/1998/Math/MathML"><mml:mi mathvariant="double-struck">M</mml:mi></mml:math></inline-formula>-polynomial and associated topological indices are employed as structural descriptors to represent the molecular structure of guar gum. The <inline-formula id="inf3"><mml:math id="m3" xmlns:mml="http://www.w3.org/1998/Math/MathML"><mml:mi mathvariant="double-struck">M</mml:mi></mml:math></inline-formula>-polynomial and associated topological indices capture important structural features, including size, shape, branching, and connectivity. By correlating these descriptors with experimental data on guar gum properties, predictive models are developed using regression analysis techniques. The analysis revealed a strong correlation between the boiling point and molecular weight and all the considered topological descriptors. The resulting models offer insights into the relationship between guar gum structure and its properties, facilitating the optimization of guar gum production and application in various industries. This study demonstrates the utility of <inline-formula id="inf4"><mml:math id="m4" xmlns:mml="http://www.w3.org/1998/Math/MathML"><mml:mi mathvariant="double-struck">M</mml:mi></mml:math></inline-formula>-polynomial and QSPR modeling in elucidating structure–property relationships of complex biomolecules like guar gum, contributing to the advancement of biomaterial science and industrial applications.</p>