PDF(Pubmed)
Abstract：
Our previous study investigated the major flavonoids and antioxidant potential of Asian water lily (Nymphaea lotus L., family Nymphaeaceae) stamens and perianth extracts. Quercetin-3-O-rhamnoside (Que-3-Rha) and kaempferol-3-O-galactoside (Kae-3-Gal) were reported as the two most prominent flavonoids found in these extracts. Many flavonoids have been reported on the skin anti-aging effect that are useful for cosmeceutical/phytopharmaceutical application. However, Que-3-Rha and Kae-3-Gal occurring in this medicinal plant have not yet been evaluated for their ability to inhibit skin-aging enzymes. Therefore, this study aimed (1) to assess the enzyme inhibitory activity of Que-3-Rha and Kae-3-Gal, and (2) to conduct molecular modeling of these compounds against critical enzymes involved in skin aging such as collagenase, elastase, and tyrosinase. In vitro enzymatic assays demonstrated that both of the two most prominent flavonoids exhibited moderate to good inhibitory activity toward these enzymes. These experimental findings were supported by molecular docking analysis, which indicated that Que-3-Rha and Kae-3-Gal showed superior binding affinity to the target enzymes compared to the positive controls. Additionally, computational predictions suggested favorable skin permeability and no severe toxicity for both compounds. The results from molecular dynamic (MD) simulation revealed that all the complexes remained stable during the 200 ns MD simulation. Structural analyses and binding free energy calculations also supported the inhibitory potential of these two flavonoids against skin-aging enzymes. In conclusion, this study provides valuable insights into the anti-aging potential of the two major flavonoids occurring in this medicinal plant, paving the way for further development of cosmeceutical/phytopharmaceutical products targeting skin aging.
摘要：
我们先前的研究调查了亚洲睡莲（NymphaealotusL.，金莲花科）雄蕊和花被提取物。据报道，槲皮素-3-O-鼠李糖苷（Que-3-Rha）和山奈酚-3-O-半乳糖苷（Kae-3-Gal）是这些提取物中发现的两种最突出的类黄酮。已经报道了许多类黄酮对皮肤的抗衰老作用,其可用于药妆/植物药物应用。然而,尚未评估该药用植物中存在的Que-3-Rha和Kae-3-Gal抑制皮肤老化酶的能力。因此,本研究旨在（1）评估Que-3-Rha和Kae-3-Gal的酶抑制活性，（2）对这些化合物进行分子模拟，以对抗参与皮肤老化的关键酶，如胶原酶，弹性蛋白酶,和酪氨酸酶.体外酶测定表明，两种最突出的类黄酮对这些酶均表现出中等至良好的抑制活性。这些实验结果得到了分子对接分析的支持，这表明与阳性对照相比,Que-3-Rha和Kae-3-Gal对靶酶显示出优异的结合亲和力。此外,计算预测表明，这两种化合物的皮肤渗透性良好，没有严重的毒性。分子动力学（MD）模拟结果表明，在200nsMD模拟过程中，所有配合物保持稳定。结构分析和结合自由能计算也支持这两种类黄酮对皮肤老化酶的抑制潜力。总之,这项研究为这种药用植物中存在的两种主要类黄酮的抗衰老潜力提供了有价值的见解，为进一步开发针对皮肤老化的药妆/植物药产品铺平了道路。
