QSAR Modeling and Biological Testing of Some 15-LOX Inhibitors in a Series of Homo- and Heterocyclic Compounds.

ABSTRACT: 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 pIC₅₀ value was 3.873. The satisfactory coincidence between the theoretically calculated and experimentally determined pIC₅₀ values for compounds TS1, TS2 and 1-8 sugges

SUBMITTER: Khairullina V 

PROVIDER: S-EPMC11643787 | biostudies-literature | 2024 Nov

REPOSITORIES: biostudies-literature