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

Autor: Khairullina V; Institute of Chemistry and Protection in Emergency Situations, Ufa University of Science and Technology, 50076 Ufa, Russia., Martynova Y; Institute of Chemistry and Protection in Emergency Situations, Ufa University of Science and Technology, 50076 Ufa, Russia., Kanevsky M; Faculty of Biology, Saratov State University, 410012 Saratov, Russia., Kanevskaya I; Institute of Chemistry, Saratov State University, 410012 Saratov, Russia., Zimin Y; Institute of Chemistry and Protection in Emergency Situations, Ufa University of Science and Technology, 50076 Ufa, Russia., Maksimov L; Institute of Chemistry and Protection in Emergency Situations, Ufa University of Science and Technology, 50076 Ufa, Russia.
Jazyk: angličtina
Zdroj: Molecules (Basel, Switzerland) [Molecules] 2024 Nov 23; Vol. 29 (23). Date of Electronic Publication: 2024 Nov 23.
DOI: 10.3390/molecules29235540
Abstrakt: 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 50 value was 3.873. The satisfactory coincidence between the theoretically calculated and experimentally determined pIC 50 values for compounds TS1, TS2 and 1-8 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.
Databáze: MEDLINE
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