Dimerization of the Aβ42 under the Influence of the Gold Nanoparticle: A REMD Study DOI
Quynh Mai Thai, Nguyễn Thanh Tùng,

Dung Do Thi

et al.

The Journal of Physical Chemistry B, Journal Year: 2024, Volume and Issue: 128(47), P. 11705 - 11713

Published: Nov. 7, 2024

Advances in Alzheimer's disease (AD) are related to the oligomerization of Amyloid β (Aβ) peptides. Therefore, alteration process can prevent AD. We investigated Aβ

Language: Английский

Synthetic approaches for novel annulated pyrido[2,3-d]pyrimidines: Design, Structural Characterization, Fukui functions, DFT Calculations, Molecular docking and Anticancer efficiency DOI

Zeinab Hussain,

Magdy A. Ibrahim, Noha M. Hassanin

et al.

Journal of Molecular Structure, Journal Year: 2024, Volume and Issue: 1318, P. 139335 - 139335

Published: July 18, 2024

Language: Английский

Citations

6
Discovery of novel theophylline derivatives bearing tetrazole scaffold for the treatment of Alzheimer's disease DOI Creative Commons
Nguyễn Viết Hưng,

Le Quoc Tien,

Linh Hoang Vu

et al.

RSC Advances, Journal Year: 2025, Volume and Issue: 15(9), P. 6994 - 7003

Published: Jan. 1, 2025

Alzheimer's disease (AD) is associated with AChE and BACE1 enzymes. Designing inhibitors for preventing these enzymes can be benefit AD treatment. In this context, theophylline derivatives were generated to prevent the biological activity of BACE1. particular, potential inhibitory compounds was rapidly accurately estimated via knowledge-methods. The in vitro tests then performed validate artificial intelligent approach. Among these, compound 12 exhibited most potent inhibition an IC50 15.68 μM, while showing limited against addition, six indicated that are able inhibit AChE, however, play poor performance over target. Atomistic simulations finally applied clarify ligand-binding mechanism outcomes disclose rigidly form van der Waals interactions π-stacking SC contacts. Overall, may offer a scaffold novel anti-AD agents.

Language: Английский

Citations

0
Friedländer reactions for annulated pyrido[2,3-d]pyrimidines: Synthesis, structure characterization, anticancer and computational studies DOI
Al‐Shimaa Badran, Magdy A. Ibrahim,

Zeinab Hussain

et al.

Tetrahedron, Journal Year: 2025, Volume and Issue: unknown, P. 134608 - 134608

Published: March 1, 2025

Language: Английский

Citations

0
Searching potential GSK-3β inhibitors from marine sources using atomistic simulations DOI

Tran Thi Hoai Van,

Phạm Minh Quân, Trần Thu Hương

et al.

Molecular Diversity, Journal Year: 2025, Volume and Issue: unknown

Published: April 2, 2025

Language: Английский

Citations

0
Tripeptides inhibit dual targets AChE and BACE-1: a computational study DOI Creative Commons

Anh Tuan,

Trung Hai Nguyen, Phạm Minh Quân

et al.

RSC Advances, Journal Year: 2025, Volume and Issue: 15(16), P. 12866 - 12875

Published: Jan. 1, 2025

Computational identification of tripeptides as promising dual AChE/BACE-1 inhibitors for Alzheimer's therapy.

Language: Английский

Citations

0
Dimerization of the Aβ42 under the Influence of the Gold Nanoparticle: A REMD Study DOI
Quynh Mai Thai, Nguyễn Thanh Tùng,

Dung Do Thi

et al.

The Journal of Physical Chemistry B, Journal Year: 2024, Volume and Issue: 128(47), P. 11705 - 11713

Published: Nov. 7, 2024

Advances in Alzheimer's disease (AD) are related to the oligomerization of Amyloid β (Aβ) peptides. Therefore, alteration process can prevent AD. We investigated Aβ

Language: Английский

Citations

2