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Abstract：
The antiviral properties of the flowering aerial extracts of Ruellia tuberosa and Ruellia patula were investigated through phytochemical profiling via LC-MS/MS and HPLC techniques. Qualitative LC-MS/MS analyses identified seventy-seven metabolites from both Ruellia species. R. tuberosa had the highest phenolic content (49.3%), whereas R. patula had the highest flavonoid content (57.8%). Additionally, quantitative HPLC investigations of the compounds identified by LC-MS/MS were performed using the available standard compounds. The main constituents in the R. tuberosa extract was found to be catechin (5321.63 µg/g), gallic acid (2878.71 µg/g), and ellagic acid (2530.79 µg/g), whereas the major compounds in the R. patula extract was found to be rutin (11,074.19 µg/g) and chlorogenic acid (3157.35 µg/g). Furthermore, the antiviral activities of both Ruellia species against HAdV-40, herpes simplex type 2 and H1N1 were evaluated. These findings demonstrated that R. tuberosa was more active than R. patula against all tested viruses, except for the HSV-2 virus, against which R. patula showed greater activity than R. tuberosa, with IC50 values of 20, 65, 22.59, and 13.13 µg/ml for R. tuberosa flowering aerial parts and 32.26, 11.66, and 23.03 µg/ml for R. patula flowering aerial parts, respectively for HAdV-40, herpes simplex type 2, and H1N1. Additionally, computational docking and molecular dynamics simulations were used to assess the molecular interactions between the bioactive compounds and specific viral targets. The combined findings from the in-vitro and in-silico experiments comprehensively evaluated the antiviral activities of both Ruellia species extracts.
摘要：
通过LC-MS/MS和HPLC技术通过植物化学谱分析研究了Ruelliatuberosa和Ruelliapatula的开花空中提取物的抗病毒特性。定性LC-MS/MS分析鉴定了来自两种Ruellia物种的77种代谢物。R.tuberosa的酚类含量最高（49.3%），而R.patula的类黄酮含量最高(57.8%)。此外,使用可用的标准化合物进行通过LC-MS/MS鉴定的化合物的定量HPLC研究。发现R.tuberosa提取物中的主要成分是儿茶素（5321.63µg/g），没食子酸（2878.71µg/g），和鞣花酸（2530.79µg/g），而R.patula提取物中的主要化合物被发现是芦丁（11,074.19µg/g）和绿原酸（3157.35µg/g）。此外，评估了两种Ruellia物种对HAdV-40，2型单纯疱疹和H1N1的抗病毒活性。这些发现表明，对于所有测试的病毒，tuberosa比patula更活跃。除了HSV-2病毒,对R.patula表现出比R.tuberosa更大的活性，对于R.tuberosa开花地上部分，IC50值为20、65、22.59和13.13µg/ml，对于R.patula开花地上部分，IC50值为32.26、11.66和23.03µg/ml，分别为HAdV-40，单纯疱疹2型和H1N1。此外,使用计算对接和分子动力学模拟来评估生物活性化合物与特定病毒靶标之间的分子相互作用。来自体外和计算机实验的综合发现全面评估了两种Ruellia物种提取物的抗病毒活性。
