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Proceeding Paper

Acetylcholinesterase as a Target for Heliotridine-Type Alkaloids Isolated from Plants: A Computational Study †

by
Andrea Defant
1,*,
Thamere Cheriet
2,3 and
Ines Mancini
1,*
1
Laboratory of Bioorganic Chemistry, Department of Physics, University of Trento, Via Sommarive 14, 38123 Trento, Italy
2
Valorisation des Ressources Naturelles, Molécules Bioactives et Analyse Physicochimiques et Biologiques (VARENBIOMOL), Université des Frères Mentouri, Constantine 25000, Algeria
3
Département de Science de la Matière, Faculté des Sciences Exactes et Sciences de la Nature et de la Vie, Université Larbi Ben M’hidi-Oum El-Bouaghi, Oum El-Bouaghi 04000, Algeria
*
Authors to whom correspondence should be addressed.
†
Presented at the 28th International Electronic Conference on Synthetic Organic Chemistry (ECSOC-28), 15–30 November 2024; Available online: https://sciforum.net/event/ecsoc-28.
Chem. Proc. 2024, 16(1), 102; https://doi.org/10.3390/ecsoc-28-20223
Published: 14 November 2024
(This article belongs to the Proceedings of The 28th International Electronic Conference on Synthetic Organic Chemistry)
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Abstract

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 Torpedo californica 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 Drosophila melanogaster 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.
Keywords: plant metabolite; pyrrolizidine alkaloid; AChE inhibitor; insecticidal activity; molecular docking; ADME/toxicity prediction plant metabolite; pyrrolizidine alkaloid; AChE inhibitor; insecticidal activity; molecular docking; ADME/toxicity prediction
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MDPI and ACS Style

Defant, A.; Cheriet, T.; Mancini, I. Acetylcholinesterase as a Target for Heliotridine-Type Alkaloids Isolated from Plants: A Computational Study. Chem. Proc. 2024, 16, 102. https://doi.org/10.3390/ecsoc-28-20223

AMA Style

Defant A, Cheriet T, Mancini I. Acetylcholinesterase as a Target for Heliotridine-Type Alkaloids Isolated from Plants: A Computational Study. Chemistry Proceedings. 2024; 16(1):102. https://doi.org/10.3390/ecsoc-28-20223

Chicago/Turabian Style

Defant, Andrea, Thamere Cheriet, and Ines Mancini. 2024. "Acetylcholinesterase as a Target for Heliotridine-Type Alkaloids Isolated from Plants: A Computational Study" Chemistry Proceedings 16, no. 1: 102. https://doi.org/10.3390/ecsoc-28-20223

APA Style

Defant, A., Cheriet, T., & Mancini, I. (2024). Acetylcholinesterase as a Target for Heliotridine-Type Alkaloids Isolated from Plants: A Computational Study. Chemistry Proceedings, 16(1), 102. https://doi.org/10.3390/ecsoc-28-20223

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