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Abstract：
Piceatannol (PIC) and epigallocatechin gallate (EGCG) are polyphenolic compounds with applications in the treatment of various diseases such as cancer, but their stability is poor. β-lactoglobulin (β-LG) is a natural carrier that provides a protective effect to small molecule compounds and thus improves their stability. To elucidate the mechanism of action of EGCG, PIC, and palmitate (PLM) in binding to β-LG individually and jointly, this study applied molecular docking and molecular dynamics simulations combined with in-depth analyses including noncovalent interaction (NCI) and binding free energy to investigate the binding characteristics between β-LG and compounds of PIC, EGCG, and PLM. Simulations on the binary complexes of β-LG + PIC, β-LG + EGCG, and β-LG + PLM and ternary complexes of (β-LG + PLM) + PIC, (β-LG + PLM) + EGCG, β-LG + PIC) + EGCG, and (β-LG + EGCG) + PIC were performed for comparison and characterizing the interactions between binding compounds. The results demonstrated that the co-bound PIC and EGCG showed non-beneficial effects on each other. However, the centrally located PLM was revealed to be able to adjust the binding conformation of PIC, which led to the increase in binding affinity with β-LG, thus showing a synergistic effect on the co-bound PIC. The current study of β-LG co-encapsulated PLM and PIC provides a theoretical basis and research suggestions for improving the stability of polyphenols.
摘要：
Piceatannol（PIC）和表没食子儿茶素没食子酸酯（EGCG）是多酚化合物，可用于治疗各种疾病，例如癌症，但是他们的稳定性很差。β-乳球蛋白(β-LG)是对小分子化合物提供保护作用并因此提高其稳定性的天然载体。为了阐明EGCG的作用机制，PIC,和棕榈酸酯(PLM)单独和联合与β-LG结合，本研究应用分子对接和分子动力学模拟，结合深入分析，包括非共价相互作用（NCI）和结合自由能，以研究β-LG与PIC化合物之间的结合特性，EGCG,和PLM。β-LG+PIC二元配合物的模拟,β-LG+EGCG,和β-LG+PLM和（β-LG+PLM）+PIC的三元配合物，(β-LG+PLM)+EGCG,β-LG+PIC)+EGCG,和(β-LG+EGCG)+PIC进行比较并表征结合化合物之间的相互作用。结果表明,共结合的PIC和EGCG对彼此显示非有益作用。然而,位于中心的PLM显示能够调节PIC的结合构象，这导致与β-LG的结合亲和力增加，因此显示了对共结合PIC的协同作用。目前β-LG共包裹PLM和PIC的研究为提高多酚的稳定性提供了理论依据和研究建议。
