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Dergiler / Black Sea Journal of Engineering and Science / 2026 / Cilt: 8 Sayı: 3

In Silico Exploration of Plant Extracts as Ache Inhibitors: Insights from Molecular Dynamics and Mm/Gbsa Analysis for Alzheimer's Drug Development

Barış Kurt(muş alparslan üniversitesi)0000-0002-1406-0915
Murat Evcil(DICLE UNIVERSITY)0000-0002-4646-8042
Ayşe Baran(MARDIN ARTUKLU UNIVERSITY)0000-0002-2317-0489
Sayfa
715–728
Yayın Tarihi
2025-05-15
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⚡ TL;DR(1 Cümlede Hızlı Çıkarım)

Furthermore, physostigmine's property of increasing enzyme flexibility offers a new perspective in drug design and indicates that the role of this feature in therapeutic efficacy needs to be examined in more detail.

📌 3 Maddede Bu Makale

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Amaç & Hipotez:Alzheimer's disease is a long-term neurological disorder that affects memory and other cognitive abilities.
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Temel Bulgular & Veri:In this study, 34 phytochemicals detected through LC-MS/MS analysis of 13 plant species were investigated as potential alternative drug candidates to physostigmine.
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Sonuç & Katkı:Furthermore, physostigmine's property of increasing enzyme flexibility offers a new perspective in drug design and indicates that the role of this feature in therapeutic efficacy needs to be examined in more detail.
🔬Tür:Araştırma Makalesi
📍Kapsam:Genişletilmiş Akademik Örneklem
⚙️Değişkenler:Medicinal plants · MM/GBSA · In silico

Özet

Alzheimer's disease is a long-term neurological disorder that affects memory and other cognitive abilities. Physostigmine is a drug still used in treating symptoms associated with this disease, with its primary mechanism of action being AChE inhibition. AChE plays a crucial role in cholinergic neurotransmission, and its inhibition has been linked to the improvement of symptoms in Alzheimer's disease. In this study, 34 phytochemicals detected through LC-MS/MS analysis of 13 plant species were investigated as potential alternative drug candidates to physostigmine. For this purpose, docking studies followed by molecular dynamics simulations and MM/GBSA energy calculations were performed. The results revealed that 24 out of 34 phytochemicals were either very close to physostigmine (MM/GBSA binding affinity: -26.102 kcal/mol) or better AChE inhibitors. Additionally, it was determined that physostigmine increased the flexibility of the molecule when bound to the AChE enzyme, a unique result compared to our drug candidates. Our research emphasizes the potential of plant-derived compounds as AChE inhibitors and presents promising candidates for future drug development studies. Furthermore, physostigmine's property of increasing enzyme flexibility offers a new perspective in drug design and indicates that the role of this feature in therapeutic efficacy needs to be examined in more detail.

Abstract

Alzheimer's disease is a long-term neurological disorder that affects memory and other cognitive abilities. Physostigmine is a drug still used in treating symptoms associated with this disease, with its primary mechanism of action being AChE inhibition. AChE plays a crucial role in cholinergic neurotransmission, and its inhibition has been linked to the improvement of symptoms in Alzheimer's disease. In this study, 34 phytochemicals detected through LC-MS/MS analysis of 13 plant species were investigated as potential alternative drug candidates to physostigmine. For this purpose, docking studies followed by molecular dynamics simulations and MM/GBSA energy calculations were performed. The results revealed that 24 out of 34 phytochemicals were either very close to physostigmine (MM/GBSA binding affinity: -26.102 kcal/mol) or better AChE inhibitors. Additionally, it was determined that physostigmine increased the flexibility of the molecule when bound to the AChE enzyme, a unique result compared to our drug candidates. Our research emphasizes the potential of plant-derived compounds as AChE inhibitors and presents promising candidates for future drug development studies. Furthermore, physostigmine's property of increasing enzyme flexibility offers a new perspective in drug design and indicates that the role of this feature in therapeutic efficacy needs to be examined in more detail.

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Bu Makaleye Atıf Yap

Kurt, B., Evcil, M., Baran, A. (2025). In Silico Exploration of Plant Extracts as Ache Inhibitors: Insights from Molecular Dynamics and Mm/Gbsa Analysis for Alzheimer's Drug Development. Black Sea Journal of Engineering and Science, Cilt: 8 Sayı: 3, 715–728. https://doi.org/10.34248/bsengineering.1640219

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