Drug repositioning is gaining attention as a method for developing new drugs due to its low cost, short cycle time, and high success rate. One important approach is to explore new uses for already marketed drugs. In this study, we utilized the strategy of drug repositioning, focusing on the Dan-Lou tablet. We predicted the efficacy of Dan-Lou tablet against non-small cell lung cancer based on gene expression similarity and verified it by in vitro experiments. Next, we performed further analysis and validation using network pharmacology, molecular docking and molecular dynamics. Based on the results, it was concluded that Dan-Lou tablet mainly acted through nine compounds, Quercetin, Luteolin, Scoparone, Isorhamnetin, Eugenol, Genistein, Coumestrol, Hederagenin, Succinic Acid, and mainly targeted CCL2, FEN1, TPI1, RMI2 by six pathways. This discovery not only provides a new idea for the development of Dan-Lou tablet but also provides useful predictive information for clinical treatment. The method we adopted has great development prospects as a way to predict the efficacy of new drugs and their main mechanisms of action, and it has a positive impact on the research and development of new drugs using drug repositioning and the modernization of traditional Chinese medicine.

药物重新定位因其成本低、周期短、成功率高而作为开发新药的方法而受到关注。一种重要的方法是探索已上市药物的新用途。在这项研究中，我们利用了药物重新定位的策略，重点是 Dan-Lou 片剂。我们根据基因表达相似性预测了丹楼片对非小细胞肺癌的疗效，并通过体外实验进行了验证。接下来，我们使用网络药理学、分子对接和分子动力学进行了进一步的分析和验证。综上所述，丹楼片主要通过槲皮素、木犀草素、东木素、异鼠李素、丁香酚、染料木黄酮、香豆素、黑霉素、琥珀酸 9 种化合物起作用，主要通过 6 条途径靶向 CCL2、FEN1、TPI1、RMI2。这一发现不仅为丹楼片的开发提供了新的思路，也为临床治疗提供了有用的预测信息。我们采用的方法作为预测新药疗效及其主要作用机制的方法具有很大的发展前景，对利用药物重新定位的新药研发和中药现代化具有积极影响。