由于其复杂的治疗方法和侵袭性，三阴性乳腺癌在肿瘤学领域提出了重大挑战。该亚型缺乏常见的癌细胞受体，如雌激素、孕激素和人表皮生长因子受体 2 受体。本研究旨在通过生物信息分析确定与三阴性乳腺癌相关的关键基因。此外，通过对接和分子动力学评估了对这些基因具有潜在抑制作用的CBD类似物。分析了GSE178748数据集的基因表达谱，重点关注MDA-MB-231乳腺癌细胞系。通过蛋白质-蛋白质相互作用网络确定差异表达基因并随后进行验证。此外，使用分子对接和动力学评估了大麻二酚类似物对这些中心基因的抑制作用。 该中心的分析强调 RPL7A、NHP2L1 和 PSMD11 是 TNBC 监管中的重要参与者。配体44409296与RPL7A表现出最佳的亲和力，而166505341与NHP2L1和PSMD11表现出最高的亲和力，超过了CBD。 RMSD、RMSF、SASA 和回转半径的分析表明随着时间的推移，蛋白质与配体的结构稳定性和相互作用。 MMGBSA 计算显示配体与靶蛋白具有有利的结合能。 总之，本研究鉴定了与三阴性乳腺癌相关的关键基因，即 RPL7A、NHP2L1 和 PSMD11，并证明与大麻二酚类似物有良好的相互作用，特别是 44409296 和 166505341这些发现提出了潜在的治疗靶点，并强调了进一步临床研究的相关性。此外，配体表现出良好的 ADME 特性和低毒性，强调了它们在未来 TNBC 治疗药物开发中的潜力。

Triple-negative breast cancer presents a significant challenge in oncology due to its complex treatment and aggressive nature. This subtype lacks common cancer cell receptors like estrogen, progesterone, and human epidermal growth factor receptor 2 receptors. This study aimed to identify, through bioinformatic analysis, the key genes associated with triple-negative breast cancer. In addition, CBD analogs with potential inhibitory effects on these genes were evaluated through docking and molecular dynamics.Gene expression profiles from the GSE178748 dataset were analyzed, focusing on MDA-MB-231 breast cancer cell lines. Differentially expressed genes were determined through protein-protein interaction networks and subsequently validated. Additionally, the inhibitory effects of cannabidiol analogs on these hub genes were assessed using molecular docking and dynamics. Analysis of the hub highlighted RPL7A, NHP2L1, and PSMD11 as significant players in TNBC regulation. Ligand 44409296 showed the best affinity energy with RPL7A, while 166505341 exhibited the highest affinity with NHP2L1 and PSMD11, surpassing CBD. Analyses of RMSD, RMSF, SASA, and Gyration Radius indicated structural stability and interactions of the proteins with ligands over time. MMGBSA calculations showed favorable binding energies for the ligands with the target proteins.In conclusion, this study identified key genes, namely RPL7A, NHP2L1, and PSMD11, associated with triple-negative breast cancer and demonstrated promising interactions with cannabidiol analogs, particularly 44409296 and 166505341. These findings suggest potential therapeutic targets and highlight the relevance of further clinical investigations. Additionally, the ligands exhibited favorable ADME properties and low toxicity, underscoring their potential in future drug development for TNBC treatment.