Computational Investigation of the Interaction Mechanism of Some anti-Alzheimer Drugs with the Acetylcholinesterase Enzyme

Sefa Çelik; A. Demet Demirag; Ali Osman Coşgun; Ayşen Özel; Sevim Akyüz

doi:10.56171/ojn.1109606

TR EN

Computational Investigation of the Interaction Mechanism of Some anti-Alzheimer Drugs with the Acetylcholinesterase Enzyme

Öz

The molecular structures of the lowest-energy conformers of donepezil (C24H29NO3), rivastigmine (C14H22N2O2), and galantamine (C17H21NO3), which are extensively used in Alzheimer's disease and other memory disorders, were identified using the Spartan06 program and the MMFF method. The optimized geometries, obtained with the same method, were used as initial data in molecular docking investigations with the Acetylcholinesterase enzyme. The binding modes, binding affinities, and interactions were comparatively determined as consequence of the calculations.

Anahtar Kelimeler

Acetylcholinesterase Enzyme, Alzheimer, Donepezil, Rivastigmine, Galantamine, Molecular docking

Destekleyen Kurum

Research funds of Istanbul University

Proje Numarası

ÖNAP-2423

Kaynakça

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Ayrıntılar

Birincil Dil

İngilizce

Konular

-

Bölüm

Araştırma Makalesi

Yazarlar

Sefa Çelik ^*
0000-0001-6216-1297
Türkiye

A. Demet Demirag
0000-0002-9609-9150
Türkiye

Ali Osman Coşgun
0000-0003-0296-4666
Türkiye

Ayşen Özel
0000-0002-8680-8830
Türkiye

Sevim Akyüz
0000-0003-3313-6927
Türkiye

Yayımlanma Tarihi

30 Haziran 2023

Gönderilme Tarihi

27 Nisan 2022

Kabul Tarihi

8 Ağustos 2022

Yayımlandığı Sayı

Yıl 2023 Cilt: 8 Sayı: 1

DOI

https://doi.org/10.56171/ojn.1109606

IZ

https://izlik.org/JA54JW94FJ

APA

Çelik, S., Demirag, A. D., Coşgun, A. O., Özel, A., & Akyüz, S. (2023). Computational Investigation of the Interaction Mechanism of Some anti-Alzheimer Drugs with the Acetylcholinesterase Enzyme. Open Journal of Nano, 8(1), 11-21. https://doi.org/10.56171/ojn.1109606

AMA

1.Çelik S, Demirag AD, Coşgun AO, Özel A, Akyüz S. Computational Investigation of the Interaction Mechanism of Some anti-Alzheimer Drugs with the Acetylcholinesterase Enzyme. Open J. Nano. 2023;8(1):11-21. doi:10.56171/ojn.1109606

Chicago

Çelik, Sefa, A. Demet Demirag, Ali Osman Coşgun, Ayşen Özel, ve Sevim Akyüz. 2023. “Computational Investigation of the Interaction Mechanism of Some anti-Alzheimer Drugs with the Acetylcholinesterase Enzyme”. Open Journal of Nano 8 (1): 11-21. https://doi.org/10.56171/ojn.1109606.

EndNote

Çelik S, Demirag AD, Coşgun AO, Özel A, Akyüz S (01 Haziran 2023) Computational Investigation of the Interaction Mechanism of Some anti-Alzheimer Drugs with the Acetylcholinesterase Enzyme. Open Journal of Nano 8 1 11–21.

IEEE

[1]S. Çelik, A. D. Demirag, A. O. Coşgun, A. Özel, ve S. Akyüz, “Computational Investigation of the Interaction Mechanism of Some anti-Alzheimer Drugs with the Acetylcholinesterase Enzyme”, Open J. Nano, c. 8, sy 1, ss. 11–21, Haz. 2023, doi: 10.56171/ojn.1109606.

ISNAD

Çelik, Sefa - Demirag, A. Demet - Coşgun, Ali Osman - Özel, Ayşen - Akyüz, Sevim. “Computational Investigation of the Interaction Mechanism of Some anti-Alzheimer Drugs with the Acetylcholinesterase Enzyme”. Open Journal of Nano 8/1 (01 Haziran 2023): 11-21. https://doi.org/10.56171/ojn.1109606.

JAMA

1.Çelik S, Demirag AD, Coşgun AO, Özel A, Akyüz S. Computational Investigation of the Interaction Mechanism of Some anti-Alzheimer Drugs with the Acetylcholinesterase Enzyme. Open J. Nano. 2023;8:11–21.

MLA

Çelik, Sefa, vd. “Computational Investigation of the Interaction Mechanism of Some anti-Alzheimer Drugs with the Acetylcholinesterase Enzyme”. Open Journal of Nano, c. 8, sy 1, Haziran 2023, ss. 11-21, doi:10.56171/ojn.1109606.

Vancouver

1.Sefa Çelik, A. Demet Demirag, Ali Osman Coşgun, Ayşen Özel, Sevim Akyüz. Computational Investigation of the Interaction Mechanism of Some anti-Alzheimer Drugs with the Acetylcholinesterase Enzyme. Open J. Nano. 01 Haziran 2023;8(1):11-2. doi:10.56171/ojn.1109606

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Cumhuriyet Science Journal

https://doi.org/10.17776/csj.1636562

Open Journal of Nano(OJN), dergisi molekülerden mikro boyuttaki yapılara kadar değişen fiziksel, kimyasal ve biyolojik olaylar ve süreçlerle ilgili (ancak bunlarla sınırlı olmayan) bilgilerle ilgilenir.
The Open Journal of Nano dergisinde yayınlanan tüm yayınlar Atıf-GayriTicari 4.0 Uluslararası (CC BY-NC 4.0) lisansı altında lisanlanmıştır.

Computational Investigation of the Interaction Mechanism of Some anti-Alzheimer Drugs with the Acetylcholinesterase Enzyme

Bazı Anti-Alzheimer İlaçlarının Asetilkolinesteraz Enzimiyle Etkileşim Mekanizmasının Hesaplamalı İncelemesi

Öz

Anahtar Kelimeler

Proje Numarası

Computational Investigation of the Interaction Mechanism of Some anti-Alzheimer Drugs with the Acetylcholinesterase Enzyme

Öz

Anahtar Kelimeler

Destekleyen Kurum

Proje Numarası

Kaynakça

Ayrıntılar

Birincil Dil

Konular

Bölüm

Yazarlar

Yayımlanma Tarihi

Gönderilme Tarihi

Kabul Tarihi

Yayımlandığı Sayı

DOI

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Kaynak Göster

Cited By

In Silico Analysis of H-Lys-Asp-OH Dipeptide: DFT Optimization, Frontier Orbitals, Electrostatic Potential, EGFR/HER2 Docking and ADMET Profiling