Ligand-based Virtual Screening. Identification of Potential Acetylcholinesterase Inhibitors

Negru, Denisa Claudia Miculas; Negru, Paul Andrei; Tit, Delia Mirela; Tarce, Alexandra Georgiana

Denisa Claudia Miculas Negru, Paul Andrei Negru, Delia Mirela Tit, Alexandra Georgiana Tarce

Ligand-based Virtual Screening. Identification of Potential Acetylcholinesterase Inhibitors

Abstract:

The primary purpose of this paper was to find new possible acetylcholinesterase inhibitors by utilizing molecular docking to assess the binding affinity of 30 distinct ligands to the AChE protein with the PDB ID: 6f25. The ligands were identified using SwissSimilarty and starting from the chemical structure of donepezil. The Discovery Studio package was used to evaluate ligand-protein interactions, while AutoDock Vina was employed for molecular docking. The reference ligand had an affinity of -7.8 Kcal/mol for the protein. Out of the 30 ligands, ZINC000032101422 had the highest affinity towards the protein (-10.4 Kcal/mol), followed by ZINC000049037726 with an affinity of -10.1 Kcal/mol and ZINC000034964947 with an affinity of -9.9. These findings suggest that these chemicals have the potential to be effective acetylcholinesterase inhibitors. In-silico studies provide a foundation for identifying potential compounds, but it is essential to validate these findings through further studies.

Keywords:
acetylcholinesterase; donepezil; molecular docking; ligand-based virtual screening

Issue: 2023, Volume 74, Issue 2

Pages: 10-19

Publication date: 2023/5/2

https://doi.org/10.37358/RC.23.2.8566

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This article is published under the Creative Commons Attribution 4.0 International License

Citation Styles

Cite this article as:
NEGRU, D.C.M., NEGRU, P.A., TIT, D.M., TARCE, A.G., Ligand-based Virtual Screening. Identification of Potential Acetylcholinesterase Inhibitors, Rev. Chim., 74(2), 2023, 10-19.

Vancouver
Negru DCM, Negru PA, Tit DM, Tarce AG. Ligand-based Virtual Screening. Identification of Potential Acetylcholinesterase Inhibitors. Rev. Chim.[internet]. 2023 Feb;74(2):10-19. Available from: https://doi.org/10.37358/RC.23.2.8566

APA 6th edition
Negru, D.C.M., Negru, P.A., Tit, D.M. & Tarce, A.G. (2023). Ligand-based Virtual Screening. Identification of Potential Acetylcholinesterase Inhibitors. Revista de Chimie, 74(2), 10-19. https://doi.org/10.37358/RC.23.2.8566

Harvard
Negru, D.C.M., Negru, P.A., Tit, D.M., Tarce, A.G. (2023). 'Ligand-based Virtual Screening. Identification of Potential Acetylcholinesterase Inhibitors', Revista de Chimie, 74(2), pp. 10-19. https://doi.org/10.37358/RC.23.2.8566

IEEE
D.C.M. Negru, P.A. Negru, D.M. Tit, A.G. Tarce, "Ligand-based Virtual Screening. Identification of Potential Acetylcholinesterase Inhibitors". Revista de Chimie, vol. 74, no. 2, pp. 10-19, 2023. [online]. https://doi.org/10.37358/RC.23.2.8566

Text
Denisa Claudia Miculas Negru, Paul Andrei Negru, Delia Mirela Tit, Alexandra Georgiana Tarce,
Ligand-based Virtual Screening. Identification of Potential Acetylcholinesterase Inhibitors,
Revista de Chimie,
Volume 74, Issue 2,
2023,
Pages 10-19,
ISSN 2668-8212,
https://doi.org/10.37358/RC.23.2.8566.
(https://revistadechimie.ro/Articles.asp?ID=8566)
Keywords: acetylcholinesterase; donepezil; molecular docking; ligand-based virtual screening

RIS
TY - JOUR
T1 - Ligand-based Virtual Screening. Identification of Potential Acetylcholinesterase Inhibitors
A1 - Negru, Denisa Claudia Miculas
A2 - Negru, Paul Andrei
A3 - Tit, Delia Mirela
A4 - Tarce, Alexandra Georgiana
JF - Revista de Chimie
JO - Rev. Chim.
PB - Revista de Chimie SRL
SN - 2668-8212
Y1 - 2023
VL - 74
IS - 2
SP - 10
EP - 19
UR - https://doi.org/10.37358/RC.23.2.8566
KW - acetylcholinesterase
KW - donepezil
KW - molecular docking
KW - ligand-based virtual screening
ER -

BibTex
@article{RevCh2023P10,
author = {Negru Denisa Claudia Miculas and Negru Paul Andrei and Tit Delia Mirela and Tarce Alexandra Georgiana},
title = {Ligand-based Virtual Screening. Identification of Potential Acetylcholinesterase Inhibitors},
journal = {Revista de Chimie},
volume = {74},
number = {2},
pages = {10-19},
year = {2023},
issn = {2668-8212},
doi = {https://doi.org/10.37358/RC.23.2.8566},
url = {https://revistadechimie.ro/Articles.asp?ID=8566}
}

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