Bazı Anti-Alzheimer İlaçlarının Asetilkolinesteraz Enzimiyle Etkileşim Mekanizmasının Hesaplamalı İncelemesi

Yıl 2023, Cilt: 8 Sayı: 1, 11 - 21, 30.06.2023

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

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

Öz

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.

Anahtar Kelimeler

Asetilkolinesteraz Enzimi, Alzheimer, Donepezil, Rivastigmin, Galantamin, Moleküler Kenetlenme

Proje Numarası

ÖNAP-2423

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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