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Journals / Open Journal of Nano / 2023 / Cilt: 8 Sayı: 1

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

Sefa ÇELİK
A. Demet DEMİRAG
Ali Osman COŞGUN
Ayşen ÖZEL
Sevim AKYÜZ
Pages
11–21
Publication Date
2023-06-30
DOI
—
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AI Summary & Key Takeaways

AI Insight
⚡ TL;DR(Too Long; Didn't Read)

The binding modes, binding affinities, and interactions were comparatively determined as consequence of the calculations.

📌 3 Key Takeaways

🎯
Objective & Hypothesis: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.
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Key Findings & Data:The optimized geometries, obtained with the same method, were used as initial data in molecular docking investigations with the Acetylcholinesterase enzyme.
💡
Conclusion & Impact:The binding modes, binding affinities, and interactions were comparatively determined as consequence of the calculations.
🔬Design:Research Article
📍Scope:Comprehensive Sample
⚙️Variables:Asetilkolinesteraz Enzimi · Alzheimer · Donepezil

Abstract

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.

Özet

Alzheimer hastalığı ve diğer hafıza bozukluklarında yaygın olarak kullanılan donepezil (C24H29NO3), rivastigmin (C14H22N2O2) ve galantaminin (C17H21NO3) en düşük enerjili konformerlerinin moleküler yapıları Spartan06 programı ve MMFF yöntemi kullanılarak belirlenmiştir. Aynı yöntemle elde edilen optimize geometriler, Asetilkolinesteraz enzimi ile moleküler kenetlenme araştırmalarında başlangıç verisi olarak kullanılmıştır. Hesaplamalar sonucunda bağlanma modları, bağlanma afiniteleri ve etkileşimler karşılaştırmalı olarak belirlenmiştir.

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Cite This Article

ÇELİK, S., DEMİRAG, 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, Cilt: 8 Sayı: 1, 11–21. https://ajindex.com/articles/911706

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