Objective. Oral squamous cell carcinoma (OSCC) is the most frequent oral cancer, constituting more than 90% of all oral carcinomas. The 5-year survival rate of OSCC patients is not satisfactory, and therefore, there is an urgent need for new practical therapeutic approaches besides the current therapies to overcome OSCC. Scutellaria baicalensis Georgi (SBG) is a plant of the family Lamiaceae with several pharmaceutical properties such as antioxidant, anti-inflammatory, and anticancer effects. Previous studies have demonstrated the curative effects of SBG in OSCC. Methods. A systems biology approach was conducted to identify differentially expressed miRNAs (DEMs) in OSCC patients with a dismal prognosis compared to OSCC patients with a favorable prognosis. A protein interaction map (PIM) was built based on DEMs targets, and the hub genes within the PIM were indicated. Subsequently, the prognostic role of the hubs was studied using Kaplan-Meier curves. Next, the binding affinity of SBG’s main components, including baicalein, wogonin, oroxylin-A, salvigenin, and norwogonin, to the prognostic markers in OSCC was evaluated using molecular docking analysis. Results. Survival analysis showed that overexpression of CAV1, SERPINE1, ACTB, SMAD3, HMGA2, MYC, EIF2S1, HSPA4, HSPA5, and IL6 was significantly related to a poor prognosis in OSCC. Besides, molecular docking analysis demonstrated the and inhibition constant values between SBG’s main components and SERPINE1, ACTB, HMGA2, EIF2S1, HSPA4, and HSPA5 were as <-8.00 kcal/mol and nanomolar concentration, respectively. The most salient binding affinity was observed between wogonin and SERPINE1 with a criterion of  kcal/mol. Conclusion. The present results unraveled potential mechanisms involved in therapeutic effects of SBG in OSCC based on systems biology and structural bioinformatics analyses.

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基于系统生物学和结构生物信息学方法探讨黄芩对口腔鳞状细胞癌的治疗作用机制

客观的。口腔鳞状细胞癌（OSCC）是最常见的口腔癌，占所有口腔癌的 90% 以上。OSCC患者的5年生存率并不令人满意，因此，除了现有的治疗方法之外，迫切需要新的实用治疗方法来克服OSCC。黄芩(SBG) 是唇形科植物，具有多种药用特性，如抗氧化、抗炎和抗癌作用。先前的研究已经证明了SBG对OSCC的疗效。方法。采用系统生物学方法来识别预后较差的 OSCC 患者与预后良好的 OSCC 患者中差异表达的 miRNA (DEM)。基于 DEM 目标构建蛋白质相互作用图 (PIM)，并指出 PIM 内的枢纽基因。随后，使用 Kaplan-Meier 曲线研究了中枢的预后作用。接下来，使用分子对接分析评估了SBG的主要成分（包括黄芩素、汉黄芩素、oroxylin-A、丹参配基和诺汉黄芩素）与OSCC预后标志物的结合亲和力。结果。生存分析显示，CAV1、SERPINE1、ACTB、SMAD3、HMGA2、MYC、EIF2S1、HSPA4、HSPA5 和 IL6 的过度表达与 OSCC 不良预后显着相关。此外，分子对接分析表明SBG主要成分与SERPINE1、ACTB、HMGA2、EIF2S1、HSPA4和HSPA5之间的抑制常数值分别为<-8.00 kcal/mol和纳摩尔浓度。在汉黄芩素和 SERPINE1 之间观察到最显着的结合亲和力，标准为 千卡/摩尔。结论。目前的结果基于系统生物学和结构生物信息学分析，揭示了 SBG 对 OSCC 治疗作用的潜在机制。