A computational insight into acetylcholinesterase inhibitory activity of a new lichen depsidone
Apstrakt
Acetylcholinesterase (AChE) inhibitors are yet the best drugs currently available for the management of Alzheimer's disease. The recent phytochemical investigation has led to the isolation of a new depsidone 1 with moderate AChE activity (1 mu g). This work was focused on its electronic properties analysed using commercially available programs. Both the active depsidone molecule 1 and galanthamine showed to have higher HOMO energies than the inactive depsidones 2-4, isolated from the same lichen species. However, the amino depsidone derivative 7, whose structure was proposed using computational approaches, is expected to be more active AChE inhibitor than the depsidone 1, due to the improved HOMO energy value. In addition, the molecular docking study indicated that the compound 7 has ability to make the well-known interactions of potent AChE inhibitors with the enzyme active site. The data presented herein support the design of novel AChE inhibitors based on the depsidone scaffold.
Ključne reči:
molecular docking / electronic properties / density functional theory / AChE inhibitorsIzvor:
Journal of Enzyme Inhibition and Medicinal Chemistry, 2015, 30, 4, 528-532Izdavač:
- Taylor & Francis Ltd, Abingdon
DOI: 10.3109/14756366.2014.949256
ISSN: 1475-6366
PubMed: 25198888
WoS: 000359816600003
Scopus: 2-s2.0-84937204807
Institucija/grupa
Institut za multidisciplinarna istraživanjaTY - JOUR AU - Ece, Abdulilah AU - Pejin, Boris PY - 2015 UR - http://rimsi.imsi.bg.ac.rs/handle/123456789/860 AB - Acetylcholinesterase (AChE) inhibitors are yet the best drugs currently available for the management of Alzheimer's disease. The recent phytochemical investigation has led to the isolation of a new depsidone 1 with moderate AChE activity (1 mu g). This work was focused on its electronic properties analysed using commercially available programs. Both the active depsidone molecule 1 and galanthamine showed to have higher HOMO energies than the inactive depsidones 2-4, isolated from the same lichen species. However, the amino depsidone derivative 7, whose structure was proposed using computational approaches, is expected to be more active AChE inhibitor than the depsidone 1, due to the improved HOMO energy value. In addition, the molecular docking study indicated that the compound 7 has ability to make the well-known interactions of potent AChE inhibitors with the enzyme active site. The data presented herein support the design of novel AChE inhibitors based on the depsidone scaffold. PB - Taylor & Francis Ltd, Abingdon T2 - Journal of Enzyme Inhibition and Medicinal Chemistry T1 - A computational insight into acetylcholinesterase inhibitory activity of a new lichen depsidone EP - 532 IS - 4 SP - 528 VL - 30 DO - 10.3109/14756366.2014.949256 ER -
@article{ author = "Ece, Abdulilah and Pejin, Boris", year = "2015", abstract = "Acetylcholinesterase (AChE) inhibitors are yet the best drugs currently available for the management of Alzheimer's disease. The recent phytochemical investigation has led to the isolation of a new depsidone 1 with moderate AChE activity (1 mu g). This work was focused on its electronic properties analysed using commercially available programs. Both the active depsidone molecule 1 and galanthamine showed to have higher HOMO energies than the inactive depsidones 2-4, isolated from the same lichen species. However, the amino depsidone derivative 7, whose structure was proposed using computational approaches, is expected to be more active AChE inhibitor than the depsidone 1, due to the improved HOMO energy value. In addition, the molecular docking study indicated that the compound 7 has ability to make the well-known interactions of potent AChE inhibitors with the enzyme active site. The data presented herein support the design of novel AChE inhibitors based on the depsidone scaffold.", publisher = "Taylor & Francis Ltd, Abingdon", journal = "Journal of Enzyme Inhibition and Medicinal Chemistry", title = "A computational insight into acetylcholinesterase inhibitory activity of a new lichen depsidone", pages = "532-528", number = "4", volume = "30", doi = "10.3109/14756366.2014.949256" }
Ece, A.,& Pejin, B.. (2015). A computational insight into acetylcholinesterase inhibitory activity of a new lichen depsidone. in Journal of Enzyme Inhibition and Medicinal Chemistry Taylor & Francis Ltd, Abingdon., 30(4), 528-532. https://doi.org/10.3109/14756366.2014.949256
Ece A, Pejin B. A computational insight into acetylcholinesterase inhibitory activity of a new lichen depsidone. in Journal of Enzyme Inhibition and Medicinal Chemistry. 2015;30(4):528-532. doi:10.3109/14756366.2014.949256 .
Ece, Abdulilah, Pejin, Boris, "A computational insight into acetylcholinesterase inhibitory activity of a new lichen depsidone" in Journal of Enzyme Inhibition and Medicinal Chemistry, 30, no. 4 (2015):528-532, https://doi.org/10.3109/14756366.2014.949256 . .