QSAR Modeling and Biological Testing of Some 15-LOX Inhibitors in a Series of Homo- and Heterocyclic Compounds
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 descrip...
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| Format: | Article |
| Language: | English |
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MDPI AG
2024-11-01
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| Series: | Molecules |
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| Online Access: | https://www.mdpi.com/1420-3049/29/23/5540 |
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| author | Veronika Khairullina Yuliya Martynova Matvey Kanevsky Irina Kanevskaya Yurii Zimin Leonid Maksimov |
| author_facet | Veronika Khairullina Yuliya Martynova Matvey Kanevsky Irina Kanevskaya Yurii Zimin Leonid Maksimov |
| author_sort | Veronika Khairullina |
| collection | DOAJ |
| description | 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<sub>50</sub> value was 3.873. The satisfactory coincidence between the theoretically calculated and experimentally determined pIC<sub>50</sub> values for compounds TS1, TS2 and <b>1–8</b> 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. |
| format | Article |
| id | doaj-art-5a6d0bf09cb94b51b79f809a554c906f |
| institution | Kabale University |
| issn | 1420-3049 |
| language | English |
| publishDate | 2024-11-01 |
| publisher | MDPI AG |
| record_format | Article |
| series | Molecules |
| spelling | doaj-art-5a6d0bf09cb94b51b79f809a554c906f2024-12-13T16:28:13ZengMDPI AGMolecules1420-30492024-11-012923554010.3390/molecules29235540QSAR Modeling and Biological Testing of Some 15-LOX Inhibitors in a Series of Homo- and Heterocyclic CompoundsVeronika Khairullina0Yuliya Martynova1Matvey Kanevsky2Irina Kanevskaya3Yurii Zimin4Leonid Maksimov5Institute of Chemistry and Protection in Emergency Situations, Ufa University of Science and Technology, 50076 Ufa, RussiaInstitute of Chemistry and Protection in Emergency Situations, Ufa University of Science and Technology, 50076 Ufa, RussiaFaculty of Biology, Saratov State University, 410012 Saratov, RussiaInstitute of Chemistry, Saratov State University, 410012 Saratov, RussiaInstitute of Chemistry and Protection in Emergency Situations, Ufa University of Science and Technology, 50076 Ufa, RussiaInstitute of Chemistry and Protection in Emergency Situations, Ufa University of Science and Technology, 50076 Ufa, RussiaThis 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<sub>50</sub> value was 3.873. The satisfactory coincidence between the theoretically calculated and experimentally determined pIC<sub>50</sub> values for compounds TS1, TS2 and <b>1–8</b> 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.https://www.mdpi.com/1420-3049/29/23/5540inhibitors of 15-lipoxygenase15-LOXQSAR modelsGUSAR 2019 programQNA descriptorsMNA descriptors |
| spellingShingle | Veronika Khairullina Yuliya Martynova Matvey Kanevsky Irina Kanevskaya Yurii Zimin Leonid Maksimov QSAR Modeling and Biological Testing of Some 15-LOX Inhibitors in a Series of Homo- and Heterocyclic Compounds Molecules inhibitors of 15-lipoxygenase 15-LOX QSAR models GUSAR 2019 program QNA descriptors MNA descriptors |
| title | QSAR Modeling and Biological Testing of Some 15-LOX Inhibitors in a Series of Homo- and Heterocyclic Compounds |
| title_full | QSAR Modeling and Biological Testing of Some 15-LOX Inhibitors in a Series of Homo- and Heterocyclic Compounds |
| title_fullStr | QSAR Modeling and Biological Testing of Some 15-LOX Inhibitors in a Series of Homo- and Heterocyclic Compounds |
| title_full_unstemmed | QSAR Modeling and Biological Testing of Some 15-LOX Inhibitors in a Series of Homo- and Heterocyclic Compounds |
| title_short | QSAR Modeling and Biological Testing of Some 15-LOX Inhibitors in a Series of Homo- and Heterocyclic Compounds |
| title_sort | qsar modeling and biological testing of some 15 lox inhibitors in a series of homo and heterocyclic compounds |
| topic | inhibitors of 15-lipoxygenase 15-LOX QSAR models GUSAR 2019 program QNA descriptors MNA descriptors |
| url | https://www.mdpi.com/1420-3049/29/23/5540 |
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