神经胶质瘤是一种恶性脑肿瘤，具有极高的致命性。发现驱动蛋白家族成员 2C (KIF2C) 在多种癌症类型中存在异常表达，包括肺癌和神经胶质瘤。因此，KIF2C 可能是治疗神经胶质瘤的有用治疗靶点。在当前的研究中，发现了可能充当 KIF2C 酶抑制剂的新候选药物。 MTi OpenScreen 用于对包含 150,000 个化合物的内置药物库进行基于结构的虚拟筛选。这些化合物属于不同的类别，例如基于天然产物的化合物 (NP-lib)、可购买的批准药物 (Drugs-lib) 和食品成分化合物集合 (FOOD-lib)。根据它们的结合亲和力，总共 84 种化合物被进一步推入计算 ADMET 特性。然后，使用 Glide 工具的标准精度 (SP) 技术，将满足 ADMET 截止范围的化合物 (16) 进一步与受体对接，以找到其合理的结合模式。使用Glide gscore检查对接结果，并选择最佳结合化合物（Rimacalib和Sarizotan）通过分子动力学（MD）模拟测试其与KIF2C蛋白的稳定性。同样，还检查了主成分分析和互相关矩阵。 MM/GBSA 结合自由能在命中与 KIF2C 的结合中显示出相当大的能量贡献。总的来说，这些发现强烈表明先导化合物具有抑制 KIF2C 生物学功能的潜力，强调了在这一领域进行进一步研究的必要性。由 Ramaswamy H. Sarma 传达。

Glioma, a kind of malignant brain tumor, is extremely lethal. Kinesin family member 2C (KIF2C) was found to have an aberrant expression in several cancer types, including lung cancer and glioma. KIF2C may therefore be a useful therapeutic target for the treatment of glioma. In the current study, new drug candidates that may function as KIF2C enzyme inhibitors were discovered. MTi OpenScreen was used to carry out the structure-based virtual screening of an inbuilt drug library containing 150,000 compounds. These compounds belong to different classes, such as natural product-based compounds (NP-lib), purchasable approved drugs (Drugs-lib), and food constituents compound collection (FOOD-lib). Based on their binding affinities, a total of 84 compounds were further pushed to calculate ADMET properties. The compounds (16) meeting the ADMET cutoff ranges were then further docked to the receptor to find their plausible binding modes using the Glide tool's standard precision (SP) technique. The docking results were examined using the Glide gscore, and the best binding compounds (Rimacalib and Sarizotan) were chosen to test their stability with KIF2C protein through molecular dynamics (MD) simulation. Similarly, Principal Component Analysis and cross-correlation matrix were also examined. The MM/GBSA binding free energies showed a considerable energy contribution in the binding of hits with the KIF2C. Collectively, these findings strongly suggest the potential of the lead compounds to inhibit the biological function of KIF2C, emphasizing the need for further investigation in this area.Communicated by Ramaswamy H. Sarma.