Acetylcholinesterase as a Target for Heliotridine-Type Alkaloids Isolated from Plants: A Computational Study
The enzyme acetylcholinesterase (AChE) acts in mammalians and insects. Its inhibitors are considered to treat human disease and to develop insecticides. Docking calculations were performed by using AutoDock Vina and Protein–Ligand ANTSystem (PLANTS) on the <i>Torpedo californica</i> AChE...
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2024-11-01
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| author | Andrea Defant Thamere Cheriet Ines Mancini |
| author_facet | Andrea Defant Thamere Cheriet Ines Mancini |
| author_sort | Andrea Defant |
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| description | The enzyme acetylcholinesterase (AChE) acts in mammalians and insects. Its inhibitors are considered to treat human disease and to develop insecticides. Docking calculations were performed by using AutoDock Vina and Protein–Ligand ANTSystem (PLANTS) on the <i>Torpedo californica</i> AChE complexes of natural pyrrolizidine alkaloids previously evaluated in vitro as AChE inhibitors. Due to the known hepatoxicity of these alkaloids, the computational analysis was also directed to their activity on <i>Drosophila melanogaster</i> AChE (6XYU). The parameters here predicted for human and eco-toxicities may serve as a further indication in future investigations of these natural structures as scaffolds for the potential development of insecticides. |
| format | Article |
| id | doaj-art-059abbb2d5bd45db992a907b4d6fd24b |
| institution | OA Journals |
| issn | 2673-4583 |
| language | English |
| publishDate | 2024-11-01 |
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| spelling | doaj-art-059abbb2d5bd45db992a907b4d6fd24b2025-08-20T02:24:19ZengMDPI AGChemistry Proceedings2673-45832024-11-0116110210.3390/ecsoc-28-20223Acetylcholinesterase as a Target for Heliotridine-Type Alkaloids Isolated from Plants: A Computational StudyAndrea Defant0Thamere Cheriet1Ines Mancini2Laboratory of Bioorganic Chemistry, Department of Physics, University of Trento, Via Sommarive 14, 38123 Trento, ItalyValorisation des Ressources Naturelles, Molécules Bioactives et Analyse Physicochimiques et Biologiques (VARENBIOMOL), Université des Frères Mentouri, Constantine 25000, AlgeriaLaboratory of Bioorganic Chemistry, Department of Physics, University of Trento, Via Sommarive 14, 38123 Trento, ItalyThe enzyme acetylcholinesterase (AChE) acts in mammalians and insects. Its inhibitors are considered to treat human disease and to develop insecticides. Docking calculations were performed by using AutoDock Vina and Protein–Ligand ANTSystem (PLANTS) on the <i>Torpedo californica</i> AChE complexes of natural pyrrolizidine alkaloids previously evaluated in vitro as AChE inhibitors. Due to the known hepatoxicity of these alkaloids, the computational analysis was also directed to their activity on <i>Drosophila melanogaster</i> AChE (6XYU). The parameters here predicted for human and eco-toxicities may serve as a further indication in future investigations of these natural structures as scaffolds for the potential development of insecticides.https://www.mdpi.com/2673-4583/16/1/102plant metabolitepyrrolizidine alkaloidAChE inhibitorinsecticidal activitymolecular dockingADME/toxicity prediction |
| spellingShingle | Andrea Defant Thamere Cheriet Ines Mancini Acetylcholinesterase as a Target for Heliotridine-Type Alkaloids Isolated from Plants: A Computational Study Chemistry Proceedings plant metabolite pyrrolizidine alkaloid AChE inhibitor insecticidal activity molecular docking ADME/toxicity prediction |
| title | Acetylcholinesterase as a Target for Heliotridine-Type Alkaloids Isolated from Plants: A Computational Study |
| title_full | Acetylcholinesterase as a Target for Heliotridine-Type Alkaloids Isolated from Plants: A Computational Study |
| title_fullStr | Acetylcholinesterase as a Target for Heliotridine-Type Alkaloids Isolated from Plants: A Computational Study |
| title_full_unstemmed | Acetylcholinesterase as a Target for Heliotridine-Type Alkaloids Isolated from Plants: A Computational Study |
| title_short | Acetylcholinesterase as a Target for Heliotridine-Type Alkaloids Isolated from Plants: A Computational Study |
| title_sort | acetylcholinesterase as a target for heliotridine type alkaloids isolated from plants a computational study |
| topic | plant metabolite pyrrolizidine alkaloid AChE inhibitor insecticidal activity molecular docking ADME/toxicity prediction |
| url | https://www.mdpi.com/2673-4583/16/1/102 |
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