Triple-negative breast cancer is the leading worldwide cause of cancer-related deaths in women. The prospection and development of new substances with antitumoral potential is of great importance for the treatment of this disease. The objective of this work was to identify a commercial drug or ligand that could potentially bind to the FZD7 transmembrane protein and inactivate the Wnt signaling pathway in triple-negative breast cancer cells. We aimed at computationally modeling the FZD7, Wnt3, and Wnt3a proteins, at making them available in protein model databases, and at conducting docking analysis to assess the binding free energy between FZD7 and the selected ligands. The Wnt3 and Wnt3a proteins were modeled by homology modeling, and the FZD7 protein was modeled by homology modeling and ab initio modeling. The ligands were selected based on their similarity to the palmitoleic acid and were gathered from the ZINC database. A total of 30 commercially available ligands were found in the ZINC database. The docking results show that the ligands zinc08221009, zinc13546050, zinc05260769, zinc04529321, and zinc05972969 are good candidates for novel drug development. The created models and conducted analysis by this work will most certainly help in future research on the Wnt signaling pathway and its components.

中文翻译：

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计算机识别人类乳腺癌中 Wnt 信号通路的潜在抑制剂。

三阴性乳腺癌是全球女性癌症相关死亡的主要原因。具有抗肿瘤潜力的新物质的探索和开发对于该疾病的治疗具有重要意义。这项工作的目的是确定一种可能与 FZD7 跨膜蛋白结合并使三阴性乳腺癌细胞中的 Wnt 信号通路失活的商业药物或配体。我们的目标是对 FZD7、Wnt3 和 Wnt3a 蛋白进行计算建模，使其在蛋白质模型数据库中可用，并进行对接分析以评估 FZD7 与所选配体之间的结合自由能。Wnt3和Wnt3a蛋白通过同源建模建模，FZD7蛋白通过同源建模和从头建模建模。根据与棕榈油酸的相似性选择配体，并从 ZINC 数据库中收集。在 ZINC 数据库中发现了总共 30 种市售配体。对接结果表明，配体锌08221009、锌13546050、锌05260769、锌04529321和锌05972969是新药开发的良好候选者。通过这项工作创建的模型和进行的分析肯定会有助于未来对 Wnt 信号通路及其成分的研究。