Design and Molecular Docking of Schiff Bases as Potential Multi-Target Inhibitors for Alzheimer's Disease
نویسندگان
1 Department of Pharmaceutical Chemistry, College of Pharmaceutical Sciences, Acharya Nagarjuna University, Guntur, Andhra Prades, India
2 Department of Pharmacy Practice, Nimra College of Pharmacy, Ibrahimpatnam, NTR District, Vijayawada, India
3 Department of Pharmaceutical Chemistry, ITM School of Pharmacy, ITM University, Gwalior, Madhya Pradesh, India
4 Department of Pharmaceutical Chemistry, Omega College of Pharmacy, Edulabad, Ghatkesar, Medchal, Hyderabad, Telangana, India
5 Department of Pharmaceutical Chemistry, College of Pharmaceutical Sciences, Acharya Nagarjuna University, Guntur, Andhra Pradesh, India
6 K L college of Pharmacy, Koneru Lakshmaiah Educational Foundation, Greenfields Vaddeswaram, Guntur district, Andhra Pradesh, India
7 K L College of Pharmacy, Koneru Lakshmaiah Educational Foundation, Greenfields Vaddeswaram, Guntur district, Andhra Pradesh, India
8 Department Institute of Pharmaceutical Sciences, Sri Padmavathi Mahila Viswavidyalayam, Tirupati, Andhra Pradesh, India
9 Department of Pharmaceutical Chemistry CMR College of Pharmacy, Kandlakoya, Medchal, Hyderabad, Telangana, India
10 Department of Pharmaceutics, School of Pharmacy, Nalla Narasimha Reddy Education Society’s Group of Institutions, Hyderabad, Telangana, India
doi
10.48309/ajca.2025.482078.1706چکیده
Molecular docking is a computational technique in drug discovery, providing insights into the interaction between potential therapeutic agents and their biological targets. This study focuses on the design and molecular docking of Schiff bases as potential anti-Alzheimer agents. Schiff bases were synthesized by reacting substituted aromatic aldehydes with aromatic amines. These compounds were then docked against three critical Alzheimer's disease targets Acetyl cholinesterase (AChE), Beta-secretase 1 (BACE1), and Glycogen Synthase Kinase-3 (GSK-3). The molecular docking studies were performed to predict the binding affinity and interaction patterns of designed Schiff bases with the target proteins. The docking results highlighted key interacting amino acid residues within the active sites of AChE, BACE1, and GSK-3. The visualization of 2D and 3D interactions provided comprehensive insights into the binding modes of these compounds, elucidating the structural features crucial for their inhibitory activity. These findings suggest that specific Schiff bases exhibit significant binding affinity towards AChE, BACE1, and GSK-3, indicating their potential as multi-target-directed ligands for the treatment of Alzheimer's disease. These results warrant further in vitro and in vivo studies to validate the efficacy of these Schiff bases as therapeutic agents for Alzheimer's disease.
