This study aimed to investigate the three different methods for the fabrication of quercetin (1%–3% w/w of protein) incorporated soy protein isolate (SPI) films and their effect on material properties. The quercetin incorporated SPI films prepared by these methods were characterized by Fourier transform infrared (FTIR) spectroscopy, UV–Vis spectrophotometer, tensile properties, and water uptake and leaching properties. The cross-linking pattern was revealed by the FTIR spectrum that showed formation of an ester group because of interaction between the quercetin hydroxyl group and the carboxyl side chain of SPI amino acids. The tensile strength of SPI films were enhanced with the addition of quercetin as it increased to a maximum of 6.17 MPa while neat SPI film had tensile strength 4.13 MPa. The prepared films exhibit significant antibacterial activity against Listeria monocytogenes and Escherichia coli. The In-silico docking analysis demonstrates that covalent and non-covalent forces play crucial roles in binding interaction. It shows the formation of four hydrogen bonds, two salt bridges along with one pi-alkyl interaction. The simulation studies reflect the crucial amino acid residues involved in SPI-quercetin binding. The effect of quercetin binding with SPI on its stability and compactness is revealed by Root mean square deviation (RMSD) and radius of gyration studies.

中文翻译：

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槲皮素掺入大豆分离蛋白膜的结构、材料和抗菌特性及其通过分子对接的结合行为

本研究旨在研究掺有大豆分离蛋白 (SPI) 薄膜的槲皮素（蛋白质的 1%–3% w/w）的三种不同制造方法及其对材料性能的影响。通过傅里叶变换红外 (FTIR) 光谱、紫外-可见分光光度计、拉伸性能、吸水性和浸出性能对通过这些方法制备的掺有槲皮素的 SPI 薄膜进行了表征。 FTIR 光谱揭示了交联模式，表明由于槲皮素羟基与 SPI 氨基酸的羧基侧链之间的相互作用而形成了酯基。添加槲皮素后，SPI 薄膜的拉伸强度得到提高，最高达到 6.17 MPa，而纯 SPI 薄膜的拉伸强度为 4.13 MPa。制备的薄膜对单核细胞增生李斯特氏菌和大肠杆菌表现出显着的抗菌活性。计算机对接分析表明，共价力和非共价力在结合相互作用中发挥着至关重要的作用。它显示了四个氢键、两个盐桥以及一个π-烷基相互作用的形成。模拟研究反映了参与 SPI-槲皮素结合的关键氨基酸残基。通过均方根偏差 (RMSD) 和回转半径研究揭示了槲皮素与 SPI 结合对其稳定性和致密性的影响。