Spondias mobin leaves have been traditionally used for treating cold sores. The study investigated the mechanism of antiherpes action of S. mombin extract, fractions, and geraniin. Different concentrations of samples were used to evaluate the in vitro antiherpes activity (anti-HSV-1) in virucidal, post-infection, attachment, and penetration assays. The mechanism of action of geraniin was investigated considering the glycoproteins gB and gD of HSV-1 surface as potential molecular targets. Molecular docking simulations were carried out for both in order to determine the possible binding mode position of geraniin at the activity sites. The binding mode position was posteriorly optimized considering the flexibility of the glycoproteins. The chemical analysis of samples was performed by LC-MS and revealed the presence of 22 substances, which are hydrolysable tannins, O-glycosylated flavonoids, phenolic acids, and a carbohydrate. The extract, tannin-rich fraction and geraniin showed important in vitro virucidal activity through blocking viral attachment but showed no relevant inhibition of viral penetration. The in silico approaches demonstrated a high number of potential strong intermolecular interactions as hydrogen bonds between geraniin and the activity site of the glycoproteins, particularly the glycoprotein gB. In silico experiments indicated that geraniin is at least partially responsible for the anti-herpes activity through interaction with the viral surface glycoprotein gB, which is responsible for viral adsorption. These results highlight the therapeutic potential of S. mombin anti-herpes treatment and provides support for its traditional purposes. However, further studies are required to validate the antiviral activities in vivo, as well as efficacy in humans.

中文翻译：

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Spondias mombin L. 叶提取物使用体外和硅胶方法对抗单纯疱疹病毒 1 型复制的抗病毒潜力

Spondias mobin 叶传统上用于治疗唇疱疹。该研究调查了 S. mombin 提取物、馏分和香叶素的抗疱疹作用机制。在杀病毒、感染后、附着和渗透试验中，使用不同浓度的样品来评估体外抗疱疹活性（抗 HSV-1）。考虑到HSV-1表面的糖蛋白gB和gD作为潜在的分子靶标，研究了香叶苷的作用机制。对两者进行了分子对接模拟，以确定香叶素在活性位点的可能结合模式位置。考虑到糖蛋白的灵活性，对结合模式位置进行了后期优化。样品的化学分析是通过 LC-MS 进行的，并揭示了 22 种物质的存在，它们是可水解的单宁酸、O-糖基化黄酮类化合物、酚酸和碳水化合物。提取物、富含单宁的部分和香叶素通过阻断病毒附着显示出重要的体外杀病毒活性，但没有显示出对病毒渗透的相关抑制作用。计算机方法证明了大量潜在的强分子间相互作用，如香叶素和糖蛋白，特别是糖蛋白 gB 的活性位点之间的氢键。计算机实验表明，通过与负责病毒吸附的病毒表面糖蛋白 gB 相互作用，香叶素至少部分负责抗疱疹活性。这些结果突出了 S. mombin 抗疱疹治疗的治疗潜力，并为其传统目的提供了支持。然而，