Abd-ElSalam Rana, Khaled Nada A, Ibrahim Medhat A
Food and Dairy Science Department, Mansoura University, El Gomhouria St., El Mansoura, 35516, Dakahlia, Egypt.
Therapeutical Chemistry Department, National Research Centre, 33 El-Bohouth St., Dokki, Giza, 12622, Egypt.
Sci Rep. 2025 May 13;15(1):16662. doi: 10.1038/s41598-025-00371-1.
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.
由于对功能性食品和注重健康的替代品的需求显著增加，天然提取物为食品加工领域的探索和应用提供了一条有前景的途径。对于许多患有单症状夜间遗尿症（MNE）及其伴随并发症的个体来说，向市场提供一种有助于加速解决这一问题的功能性食品将是一项非常有价值的补充。因此，在本研究中，我们旨在验证染料木黄酮-莨菪碱模拟复合物的功能，并进一步将最佳匹配物应用于食品加工领域，作为治疗遗尿症患者的功能性食品的新型食品添加剂。为了模拟最化学有利且实验上可实现的复合结构，我们使用各种密度泛函理论（DFT）描述符对母体分子进行了深入研究，选择了有助于预测和评估结构在食品加工过程中常见的各种条件下的行为和稳定性的电子和热力学参数。之后，通过选定的药物代谢动力学（ADME）参数对复合物进行了初步评估，以确定它们在摄入适用性、水溶性、胃肠道吸收、生物利用度评分和合成可及性方面的情况。基于对模拟结构的筛选，发现复合物编号02和04具有最有利的结构和特性，其中复合物编号02显示出相对较高的带隙能量和偶极矩，以及稍高的热容量；而复合物编号04显示出较高的亲脂性以及较低的拓扑极性表面积（TPSA）值、较少的焓、自由能和熵，表明其具有更高的稳定性和生物利用度。突出了它们作为复合生物活性材料形式的食品添加剂引入食品基质的适用性。
