The structure–activity relationship and computational studies of 1,3-thiazole derivatives as cholinesterase inhibitors with anti-inflammatory activity
In our previous research, some screened 1,3-thiazole fragments were found to be potent by inhibiting LPS-induced TNF$\alpha $ and IL-8 release with IC50 values in the $\mu $M range without cytotoxic activity. In the current study, 1,3-thiazole fragments were further investigated as potent cholineste...
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Académie des sciences
2022-09-01
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| Series: | Comptes Rendus. Chimie |
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| Online Access: | https://comptes-rendus.academie-sciences.fr/chimie/articles/10.5802/crchim.201/ |
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| author | Modrić, Marina Božičević, Marin Odak, Ilijana Talić, Stanislava Barić, Danijela Mlakić, Milena Raspudić, Anamarija Škorić, Irena |
| author_facet | Modrić, Marina Božičević, Marin Odak, Ilijana Talić, Stanislava Barić, Danijela Mlakić, Milena Raspudić, Anamarija Škorić, Irena |
| author_sort | Modrić, Marina |
| collection | DOAJ |
| description | In our previous research, some screened 1,3-thiazole fragments were found to be potent by inhibiting LPS-induced TNF$\alpha $ and IL-8 release with IC50 values in the $\mu $M range without cytotoxic activity. In the current study, 1,3-thiazole fragments were further investigated as potent cholinesterase inhibitors prompted by the previously documented anti-inflammatory effect of AChE inhibitors. Molecular docking enabled insight into stabilizing interactions between the selected thiazoles and the active site of AChE and BChE. According to these experimental results, the cholinesterase inhibitory and anti-inflammatory activity of 1,3-thiazoles were correlated and confirmed that the same compounds inhibited LPS-stimulated TNF$\alpha $ cytokine production in PBMCs and enzymes cholinesterases. |
| format | Article |
| id | doaj-art-f627b2ca1b604123a212b73c32be25a3 |
| institution | Kabale University |
| issn | 1878-1543 |
| language | English |
| publishDate | 2022-09-01 |
| publisher | Académie des sciences |
| record_format | Article |
| series | Comptes Rendus. Chimie |
| spelling | doaj-art-f627b2ca1b604123a212b73c32be25a32025-02-07T13:31:13ZengAcadémie des sciencesComptes Rendus. Chimie1878-15432022-09-0125G126727910.5802/crchim.20110.5802/crchim.201The structure–activity relationship and computational studies of 1,3-thiazole derivatives as cholinesterase inhibitors with anti-inflammatory activityModrić, Marina0Božičević, Marin1Odak, Ilijana2Talić, Stanislava3Barić, Danijela4https://orcid.org/0000-0002-5614-5167Mlakić, Milena5https://orcid.org/0000-0001-8371-4946Raspudić, Anamarija6Škorić, Irena7https://orcid.org/0000-0002-1563-7261Chemistry, Fidelta Ltd., Prilaz baruna Filipovića 29, HR-10 000 Zagreb, CroatiaDepartment of Polymer Engineering and Organic Chemical Technology, Faculty of Chemical Engineering and Technology, University of Zagreb, Marulićev trg 19, HR-10 000 Zagreb, CroatiaDepartment of Chemistry, Faculty of Science and Education, University of Mostar, Matice hrvatske bb, 88 000 Mostar, Bosnia and HerzegovinaDepartment of Chemistry, Faculty of Science and Education, University of Mostar, Matice hrvatske bb, 88 000 Mostar, Bosnia and HerzegovinaGroup for Computational Life Sciences, Division of Physical Chemistry, Ruđer Bošković Institute, Bijenička cesta 54, HR-10 000 Zagreb, CroatiaDepartment of Organic Chemistry, Faculty of Chemical Engineering and Technology, University of Zagreb, Marulićev trg 19, HR-10 000 Zagreb, CroatiaDepartment of Chemistry, Faculty of Science and Education, University of Mostar, Matice hrvatske bb, 88 000 Mostar, Bosnia and HerzegovinaDepartment of Organic Chemistry, Faculty of Chemical Engineering and Technology, University of Zagreb, Marulićev trg 19, HR-10 000 Zagreb, CroatiaIn our previous research, some screened 1,3-thiazole fragments were found to be potent by inhibiting LPS-induced TNF$\alpha $ and IL-8 release with IC50 values in the $\mu $M range without cytotoxic activity. In the current study, 1,3-thiazole fragments were further investigated as potent cholinesterase inhibitors prompted by the previously documented anti-inflammatory effect of AChE inhibitors. Molecular docking enabled insight into stabilizing interactions between the selected thiazoles and the active site of AChE and BChE. According to these experimental results, the cholinesterase inhibitory and anti-inflammatory activity of 1,3-thiazoles were correlated and confirmed that the same compounds inhibited LPS-stimulated TNF$\alpha $ cytokine production in PBMCs and enzymes cholinesterases.https://comptes-rendus.academie-sciences.fr/chimie/articles/10.5802/crchim.201/Cholinesterases inhibitory activityLibrary designSmall chemical fragments1,3-ThiazoleMolecular dockingDensity functional theory |
| spellingShingle | Modrić, Marina Božičević, Marin Odak, Ilijana Talić, Stanislava Barić, Danijela Mlakić, Milena Raspudić, Anamarija Škorić, Irena The structure–activity relationship and computational studies of 1,3-thiazole derivatives as cholinesterase inhibitors with anti-inflammatory activity Comptes Rendus. Chimie Cholinesterases inhibitory activity Library design Small chemical fragments 1,3-Thiazole Molecular docking Density functional theory |
| title | The structure–activity relationship and computational studies of 1,3-thiazole derivatives as cholinesterase inhibitors with anti-inflammatory activity |
| title_full | The structure–activity relationship and computational studies of 1,3-thiazole derivatives as cholinesterase inhibitors with anti-inflammatory activity |
| title_fullStr | The structure–activity relationship and computational studies of 1,3-thiazole derivatives as cholinesterase inhibitors with anti-inflammatory activity |
| title_full_unstemmed | The structure–activity relationship and computational studies of 1,3-thiazole derivatives as cholinesterase inhibitors with anti-inflammatory activity |
| title_short | The structure–activity relationship and computational studies of 1,3-thiazole derivatives as cholinesterase inhibitors with anti-inflammatory activity |
| title_sort | structure activity relationship and computational studies of 1 3 thiazole derivatives as cholinesterase inhibitors with anti inflammatory activity |
| topic | Cholinesterases inhibitory activity Library design Small chemical fragments 1,3-Thiazole Molecular docking Density functional theory |
| url | https://comptes-rendus.academie-sciences.fr/chimie/articles/10.5802/crchim.201/ |
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