Aims: Discovery of new Glo-I inhibitors as potential anticancer agents.

Background: Glyoxalase system is ubiquitous system in human cells which has been examined thoroughly for its role in cancerous diseases. It performs detoxifying endogenous harmful metabolites, mainly methylglyoxal (MG) into non-toxic bystanders.

Objective: Structure based model Hypo(2ZA0_2_02) combined with 3D-QSAR modeling were applied to predict glyoxalase I inhibition and to explain their activity.

Methods: Currently, high throughput screening approach was used to investigate the activity of inhouse database composed of 205 compounds.

Results: 15 compounds were found active as glyoxalase I inhibitors. The 15 candidates showed more than 50% inhibition with low micromolar IC50 ranges between 5.0 to 42.0 μM.

Conclusion: They have been successfully mapped and fitted the Hypo(2ZA0_2_02) model which explain the presence of anti-glyoxalase I activity. This model could be used in future for further development of new and novel glyoxylase I inhibitors.

目的：发现新的 Glo-I 抑制剂作为潜在的抗癌剂。

背景：乙二醛酶系统是人体细胞中普遍存在的系统，已对其在癌症疾病中的作用进行了彻底检查。它可以将内源性有害代谢物（主要是甲基乙二醛 (MG)）解毒为无毒旁观者。

目的：应用基于结构的模型 Hypo(2ZA0_2_02) 结合 3D-QSAR 建模预测乙二醛酶 I 抑制并解释其活性。

方法：目前采用高通量筛选方法研究由205个化合物组成的内部数据库的活性。

结果：发现 15 种化合物具有乙二醛酶 I 抑制剂的活性。15 种候选物显示出超过 50% 的抑制，低微摩尔 IC50 范围在 5.0 至 42.0 μM 之间。

结论：它们已成功映射并拟合 Hypo(2ZA0_2_02) 模型，该模型解释了抗乙二醛酶 I 活性的存在。该模型将来可用于进一步开发新的和新颖的乙醛酸酶 I 抑制剂。