Modeling the functionalized genistein-hyoscyamine derivatives

Abstract

Abstract Due to the significant rise in demand for functional foods and health-conscious alternatives, natural extracts present a promising avenue for exploration and application within the food processing sector. For many individuals suffering from monosymptomatic nocturnal enuresis (MNE) and its accompanying complications, supplying the market with a functional food that aids accelerating resolving this problem will be a very valuable addition. Thus, in this study we aimed to validate and functionalize modeled composite of Genistein-Hyoscyamine as to further employ the best match in food processing sector as a novel food-additive for functional-foods serving enuretic patients. In attempts to model the most chemically favorable and experimentally achievable composite structures we thoroughly studied the parent molecules employing various DFT descriptors, selected electronic and thermodynamic parameters that help foresee and assess the structures’ behavior and stability in various conditions that are common during food processing. Afterwards, composites were primarily assessed through selected ADME parameters in regard to their suitability for ingestion, water solubility, GI absorption, bioavailability score, and synthetic accessibility. Based on the screening of modeled structures, composites number 02 and 04 were found to possess the most favorable structures and characteristics where composite number 02 has shown relatively higher band gap energy and dipole moment as well as slightly more heat capacity; while composite number 04 has shown higher lipophilicity as well as lower TPSA value, less enthalpy, free energy, and entropy, suggesting more stability and bioavailability. Highlighting their suitability for being introduced to food matrices as food-additives in the form of composite bioactive materials.