S100 calcium-binding protein B (S100B) is overexpressed in various malignant tumors, where it regulates cancer cell proliferation and metabolism by physical interactions with other molecules. Interfering with S100B–effector protein interactions is a potential strategy to treat malignant tumors. Although some S100B inhibitors have been discovered by virtual screening (VS), most target the S100B–p53 interaction. Hence, there is scope for the discovery of other S100B–effector protein interaction modulators for malignant tumors. In this review, we provide an overview of S100B–effector protein interaction inhibitor discovery using VS and discuss promising S100B–effector protein interaction targets that permit in silico analysis for drug discovery.

S100 钙结合蛋白 B (S100B) 在各种恶性肿瘤中过表达，通过与其他分子的物理相互作用调节癌细胞增殖和代谢。干扰 S100B 与效应蛋白的相互作用是治疗恶性肿瘤的潜在策略。尽管通过虚拟筛选 (VS) 发现了一些 S100B 抑制剂，但大多数针对 S100B-p53 相互作用。因此，存在发现其他用于恶性肿瘤的 S100B 效应蛋白相互作用调节剂的空间。在这篇综述中，我们概述了使用 VS 发现 S100B 效应蛋白相互作用抑制剂的过程，并讨论了有希望的 S100B 效应蛋白相互作用靶点，这些靶点允许在计算机分析中用于药物发现。