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Research Journal of Pharmacology

ISSN: Online 1993-6019
ISSN: Print 1815-9362
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Molecular Docking of Atractylodes Macrocephala Compounds for the Inhibition of β‐Amyloid Aggregation in Alzheimer's Disease: A Novel Therapeutic Approach

Ali D. Alshahrani, Abdulmajed A. Alqahtani, Abullah M. Albogami, Ali M. Alamri and Almutairi Abdullah Awadh
Page: 12-18 | Received 15 Jan 2025, Published online: 04 Feb 2025

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https://doi.org/10.36478/10.36478/makrjp.2025.1.12.18

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Abstract

Alzheimer’s disease (AD) is a progressive neurodegenerative disorder characterized by cognitive decline and the accumulation of β‐amyloid (Aβ) plaques in the brain. One of the main pathogenic features of AD is the aggregation of Aβ peptides, which makes it a prime target for treatment. Using molecular docking and in silico drug‐likeness screening, this study investigates the potential of bio active compounds from Atractylodes macrocephala to suppress Aβ aggregation. Ten compounds in all were chosen and their binding affinities against the Aβ protein were examined using cromolyn sodium as a control compound. Atractylenolide I, Atractylenolide II, Atractylenolide III, Atractylenolide IV and Quercetin showed strong binding affinities (‐5.1 to ‐5.3 kcal/mol) in comparison to Cromolyn Sodium (‐4.9 kcal/mol), according to the molecular docking results. Additionally, Atractylenolide IV showed optimum blood‐brain barrier penetration (25.23%) according to ADMET (Absorption, Distribution, Metabolism, Excretion and Toxicity) predictions, making it an effective option for further studies. According to the study's findings bio active compounds in Atractylodes macrocephala, especially Atractylenolide IV, may operate as natural inhibitors of Aβ aggregation, which might help in the development of therapeutic strategies for AD. To verify their effectiveness and safety, additional in vitro and in vivo validation is required. The article highlights the potential of natural substances in the study of neurodegenerative diseases and offers a foundation for the development of therapeutic drugs derived from plants for Alzheimer's disease.

How to cite this article:

Ali D. Alshahrani, Abdulmajed A. Alqahtani, Abullah M. Albogami, Ali M. Alamri and Almutairi Abdullah Awadh. Molecular Docking of Atractylodes Macrocephala Compounds for the Inhibition of β‐Amyloid Aggregation in Alzheimer's Disease: A Novel Therapeutic Approach.
DOI: https://doi.org/10.36478/10.36478/makrjp.2025.1.12.18
URL: https://www.makhillpublications.co/view-article/1815-9362/10.36478/makrjp.2025.1.12.18