Version 1
: Received: 6 November 2024 / Approved: 6 November 2024 / Online: 7 November 2024 (10:34:41 CET)
How to cite:
Khairullina, V.; Martynova, Y.; Kanevsky, M.; Kanevskaya, I.; Zimin, Y.; Maksimov, L. QSAR Modeling and Biological Testing of Some 15‐LOX Inhibitors in a series of Homo‐ and Heterocyclic Compounds. Preprints2024, 2024110466. https://doi.org/10.20944/preprints202411.0466.v1
Khairullina, V.; Martynova, Y.; Kanevsky, M.; Kanevskaya, I.; Zimin, Y.; Maksimov, L. QSAR Modeling and Biological Testing of Some 15‐LOX Inhibitors in a series of Homo‐ and Heterocyclic Compounds. Preprints 2024, 2024110466. https://doi.org/10.20944/preprints202411.0466.v1
Khairullina, V.; Martynova, Y.; Kanevsky, M.; Kanevskaya, I.; Zimin, Y.; Maksimov, L. QSAR Modeling and Biological Testing of Some 15‐LOX Inhibitors in a series of Homo‐ and Heterocyclic Compounds. Preprints2024, 2024110466. https://doi.org/10.20944/preprints202411.0466.v1
APA Style
Khairullina, V., Martynova, Y., Kanevsky, M., Kanevskaya, I., Zimin, Y., & Maksimov, L. (2024). QSAR Modeling and Biological Testing of Some 15‐LOX Inhibitors in a series of Homo‐ and Heterocyclic Compounds. Preprints. https://doi.org/10.20944/preprints202411.0466.v1
Chicago/Turabian Style
Khairullina, V., Yurii Zimin and Leonid Maksimov. 2024 "QSAR Modeling and Biological Testing of Some 15‐LOX Inhibitors in a series of Homo‐ and Heterocyclic Compounds" Preprints. https://doi.org/10.20944/preprints202411.0466.v1
Abstract
This paper examines the quantitative structure–inhibitory activity relationship of 15-lipoxygenase (15-LOX) in sets of 100 homo- and heterocyclic compounds using GUSAR2019 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 had varying degrees of inhibition of the catalytic activity of 15-LOХ: 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 suggests the potential use of models M1–M18 for virtual screening of virtual libraries and databases to find new potentially efficient inhibitors of 15-LOX.
Chemistry and Materials Science, Medicinal Chemistry
Copyright:
This is an open access article distributed under the Creative Commons Attribution License which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited.
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