Khairullina Veronika, Martynova Yuliya, Kanevsky Matvey, Kanevskaya Irina, Zimin Yurii, Maksimov Leonid
Institute of Chemistry and Protection in Emergency Situations, Ufa University of Science and Technology, 50076 Ufa, Russia.
Faculty of Biology, Saratov State University, 410012 Saratov, Russia.
Molecules. 2024 Nov 23;29(23):5540. doi: 10.3390/molecules29235540.
This paper examines the quantitative structure-inhibitory activity relationship of 15-lipoxygenase (15-LOX) in sets of 100 homo- and heterocyclic compounds using GUSAR 2019 software. Statistically significant valid models were built to predict the IC50 parameter. A combination of MNA and QNA descriptors with three whole molecular descriptors (topological length, topological volume and lipophilicity) was used to develop 18 statistically significant, valid consensus QSAR models. These compounds showed varying degrees of inhibition of the catalytic activity of 15-LOX: the range of variation in the pIC value was 3.873. The satisfactory coincidence between the theoretically calculated and experimentally determined pIC values for compounds TS1, TS2 and suggests the potential use of models M1-M18 for the virtual screening of virtual libraries and databases to find new potentially efficient inhibitors of 15-LOX.
本文使用GUSAR 2019软件研究了100组同环和杂环化合物中15-脂氧合酶（15-LOX）的定量构效关系。构建了具有统计学意义的有效模型来预测IC50参数。使用MNA和QNA描述符与三个全分子描述符（拓扑长度、拓扑体积和亲脂性）的组合，开发了18个具有统计学意义的有效共识QSAR模型。这些化合物对15-LOX的催化活性表现出不同程度的抑制作用：pIC值的变化范围为3.873。化合物TS1、TS2的理论计算pIC值与实验测定值之间令人满意的吻合表明，模型M1-M18可用于虚拟库和数据库的虚拟筛选，以寻找新的潜在高效15-LOX抑制剂。
