Objective:: The study aimed to explore the crucial genes involved in cancer-related biological processes, including EMT, autophagy, apoptosis, anoikis, and metastasis. It also sought to identify common genes among the pathways linked to these biological processes, determine the level of Bcl-2 expression in various types of cancers, and find a potent inhibitor of Bcl-2 among natural compounds. Methods:: Common genes involved in the pathways related to EMT, autophagy, apoptosis, anoikis, and metastasis were explored, and the level of the most frequently overexpressed gene that was Bcl-2, in various types of cancers was analyzed by gene expression analysis. A set of 102 natural compounds was sorted according to their docking scores using molecular docking and filtering. The top-ranked molecule was chosen for additional molecular dynamics (MD) simulation for 100 ns. Differential gene expression analysis was performed for Dioscin using GEO2R. Results:: The study identified four common genes, Bcl-2, Bax, BIRC3, and CHUK, among the pathways linked to EMT, autophagy, apoptosis, anoikis, and metastasis. Bcl-2 was highly overexpressed in many cancers, including Acute Myeloid Leukemia, Diffuse large B cell lymphoma, and Thymoma. The Dioscin structure in the Bcl-2 binding site received the highest docking score and the most relevant interactions. Dioscin's determined binding free energy by MM/GBSA was -52.21 kcal/mol, while the same calculated by MM/PBSA was -9.18 kcal/mol. A p-value of less than 0.05 was used to determine the statistical significance of the analysis performed using GEO2R. It was observed that Dioscin downregulates Bcl-2, BIRC3, and CHUK and upregulates the pro-apoptotic protein Bax. Conclusion:: The study concluded that Dioscin has the potential to act as a protein inhibitor, with a noteworthy value of binding free energy and relevant interactions with the Bcl-2 binding site. Dioscin might be a good alternative for targeting multiple cancer pathways through a single target.

中文翻译：

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天然化合物薯蓣皂苷通过与 B 细胞淋巴瘤 2 的高亲和力结合靶向多种癌症途径

目的：本研究旨在探讨参与癌症相关生物过程的关键基因，包括 EMT、自噬、细胞凋亡、失巢凋亡和转移。它还试图鉴定与这些生物过程相关的途径中的共同基因，确定各种类型癌症中 Bcl-2 的表达水平，并在天然化合物中找到 Bcl-2 的有效抑制剂。方法:: 探讨参与 EMT、自噬、凋亡、失巢凋亡和转移相关途径的常见基因，并通过基因表达分析分析各类癌症中最常过表达的基因 Bcl-2 的水平。使用分子对接和过滤根据对接分数对一组 102 种天然化合物进行分类。选择排名最高的分子进行 100 ns 的额外分子动力学 (MD) 模拟。使用 GEO2R 对薯蓣皂苷进行差异基因表达分析。结果：该研究在与 EMT、自噬、细胞凋亡、失巢凋亡和转移相关的途径中确定了四个常见基因：Bcl-2、Bax、BIRC3 和 CHUK。Bcl-2 在许多癌症中高度过表达，包括急性髓系白血病、弥漫性大 B 细胞淋巴瘤和胸腺瘤。Bcl-2 结合位点中的薯蓣皂苷结构获得最高的对接分数和最相关的相互作用。通过MM/GBSA测定薯蓣皂苷的结合自由能为-52.21 kcal/mol，而通过MM/PBSA计算的结合自由能为-9.18 kcal/mol。使用小于 0.05 的 p 值来确定使用 GEO2R 进行的分析的统计显着性。据观察，薯蓣皂苷下调 Bcl-2、BIRC3 和 CHUK，并上调促凋亡蛋白 Bax。结论:: 研究得出结论，薯蓣皂苷具有作为蛋白质抑制剂的潜力，具有值得注意的结合自由能价值以及与 Bcl-2 结合位点的相关相互作用。薯蓣皂苷可能是通过单一靶点靶向多种癌症途径的良好替代品。