Background: Cancer is a well-known and well-studied disease. There are environmental as well as genetic factors that trigger cancer. All forms of cancer are associated with the deregulation of genes and proteins. Aldose reductase, Aldose Reductase like protein 1 and Aldehyde Reductase are homologous proteins that are overexpressed in different types of cancer. They are NADPHdependent oxidoreductases. The active site is conserved, thus there is very less substrate specificity among those proteins. In this study, novel molecules targeting the three proteins are designed.

Methods: LigBuilder V2 software is used to design novel molecules. Molecular docking is performed to study the binding affinity of each ligand towards the targets. Molecular Dynamics Simulation was done to check the stability of protein-ligand complexes in an aqueous environment.

Results: Six novel molecules have been designed. The six molecules studied are found to have better in silico affinity than tolrestat (known inhibitor). The designed molecules are predicted to be orally active. Finally, Molecular Dynamics Simulation showed that the protein-ligand complexes are stable in an aqueous environment.

Conclusion: New molecules targeting Aldose reductase, Aldose Reductase like protein 1 and Aldehyde Reductase have been designed.

背景：癌症是一种众所周知且经过充分研究的疾病。有环境因素和遗传因素会引发癌症。所有形式的癌症都与基因和蛋白质的失调有关。醛糖还原酶、醛糖还原酶样蛋白 1 和醛还原酶是在不同类型癌症中过度表达的同源蛋白。它们是 NADPH 依赖性氧化还原酶。活性位点是保守的，因此这些蛋白质之间的底物特异性非常低。在这项研究中，设计了针对这三种蛋白质的新型分子。

方法：使用 LigBuilder V2 软件设计新分子。进行分子对接以研究每个配体对靶标的结合亲和力。进行分子动力学模拟以检查蛋白质-配体复合物在水性环境中的稳定性。

结果：设计了六个新分子。发现所研究的六种分子比托瑞司他（已知抑制剂）具有更好的硅胶亲和力。预计设计的分子具有口服活性。最后，分子动力学模拟表明蛋白质-配体复合物在水性环境中是稳定的。

结论：已设计出靶向醛糖还原酶、醛糖还原酶类蛋白 1 和醛还原酶的新分子。