e-QSAR (Explainable AI-QSAR), molecular docking, and ADMET analysis of structurally diverse GSK3-beta modulators to identify concealed modulatory features vindicated by X-ray DOI
Vijay H. Masand, Sami A. Al‐Hussain,

Gaurav S. Masand

et al.

Computational Biology and Chemistry, Journal Year: 2024, Volume and Issue: 115, P. 108324 - 108324

Published: Dec. 24, 2024

Language: Английский

Moroccan natural products for multitarget-based treatment of Alzheimer’s disease: A computational study DOI Creative Commons

Fatima Zahra Guerguer,

Amal Bouribab,

El Mehdi Karim

et al.

PLoS ONE, Journal Year: 2025, Volume and Issue: 20(1), P. e0313411 - e0313411

Published: Jan. 16, 2025

Alzheimer's disease is a neurodegenerative disorder that impairs neurocognitive functions. Acetylcholinesterase, Butyrylcholinesterase, Monoamine Oxidase B, Beta-Secretase, and Glycogen Synthase Kinase Beta play central roles in its pathogenesis. Current medications primarily inhibit AChE but fail to halt or reverse progression due the multifactorial nature of Alzheimer's. This underscores necessity developing multi-target ligands for effective treatment. study investigates potential phytochemical compounds from Moroccan medicinal plants as agents against disease, employing computational approaches. A virtual screening 386 compounds, followed by an assessment pharmacokinetic properties ADMET profiles, led identification two promising naringenin (C23) hesperetin (C24), derived Anabasis aretioides. These exhibit favourable profiles strong binding affinities five key targets associated with disease. Density functional theory, molecular dynamics simulations, MM-GBSA calculations further confirmed their structural stability, slight preference C24, exhibiting superior intermolecular interactions overall stability. findings provide basis experimental research, including vitro vivo studies, substantiate efficacy

Language: Английский

Citations

0
A multi enzyme study reviewing the role of target enzymes in Alzheimer’s disease and unveiling potential inhibitors with insights on their present and future assessment DOI
Sanaa Zaki, Samiullah Khan, Ruhi Ali

et al.

Medicinal Chemistry Research, Journal Year: 2025, Volume and Issue: unknown

Published: Jan. 31, 2025

Language: Английский

Citations

0
GSK-3β dysregulation in aging: Implications for tau pathology and Alzheimer's disease progression DOI
Arcot Rekha, Muhammad Afzal, M. Arockia Babu

et al.

Molecular and Cellular Neuroscience, Journal Year: 2025, Volume and Issue: unknown, P. 104005 - 104005

Published: March 1, 2025

Language: Английский

Citations

0
Discovering potent GSK3β inhibitors in Rosmarinus officinalis L. for Alzheimer’s disease using homology modeling, molecular docking, MD simulation DOI

Amisha Bisht,

Anita Nayal,

Disha Tewari

et al.

Network Modeling Analysis in Health Informatics and Bioinformatics, Journal Year: 2025, Volume and Issue: 14(1)

Published: March 25, 2025

Language: Английский

Citations

0
e-QSAR (Explainable AI-QSAR), molecular docking, and ADMET analysis of structurally diverse GSK3-beta modulators to identify concealed modulatory features vindicated by X-ray DOI
Vijay H. Masand, Sami A. Al‐Hussain,

Gaurav S. Masand

et al.

Computational Biology and Chemistry, Journal Year: 2024, Volume and Issue: 115, P. 108324 - 108324

Published: Dec. 24, 2024

Language: Английский

Citations

0