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.
ÖNAP-2423
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.
Research funds of Istanbul University
ÖNAP-2423
Primary Language | English |
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Journal Section | Research Article |
Authors | |
Project Number | ÖNAP-2423 |
Early Pub Date | August 8, 2022 |
Publication Date | June 30, 2023 |
Submission Date | April 27, 2022 |
Published in Issue | Year 2023 Volume: 8 Issue: 1 |
The Open Journal of Nano(OJN) deals with information related to (but not limited to) physical, chemical and biological phenomena and processes ranging from molecular to microscale structures.
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