Alzheimer’s disease (AD) is a serious threat to the global health care system and is brought on by a series of factors that cause neuronal dysfunction and impairment in memory and cognitive decline. This study investigated the therapeutic potential of phytochemicals that belong to the ten regularly used spice plants, based on their binding affinity with AD-associated proteins. Comprehensive docking studies were performed using AutoDock Vina in PyRx followed by molecular dynamic (MD) simulations using AMBER 14. The docking study of the chosen molecules revealed the binding energies of their interactions with the target proteins, while MD simulations were carried out to verify the steadiness of bound complexes. Through the Lipinski filter and admetSAR analysis, the chosen compounds’ pharmacokinetic characteristics and drug likeness were also examined. The pharmacophore mapping study was also done and analyzed for best selected molecules. Additionally, principal component analysis (PCA) was used to examine how the general motion of the protein changed. The results showed quercetin and myricetin to be potential inhibitors of AChE and alpha-amyrin and beta-chlorogenin to be potential inhibitors of BuChE, exhibiting best binding energies comparable to those of donepezil, used as a positive control. The multiple descriptors from the simulation study, root mean square deviation (RMSD), root mean square fluctuation (RMSF), hydrogen bond, radius of gyration (Rg), and solvent-accessible surface areas (SASA), confirm the stable nature of the protein-ligand complexes. Molecular mechanic Poisson-Boltzmann surface area (MM-PBSA) binding free energy calculations indicated the energetically favorable binding of the ligands to the protein. Finally, according to pharmacokinetic properties and drug likeness, characteristics showed that quercetin and myricetin for AChE and alpha-amyrin and beta-chlorogenin for BuChE were found to be the most effective agents for treating the AD.

The biogenic synthesis of silver nanoparticles has gained significant attention in recent years owing to its eco-friendly nature and promising potential in a wide range of biological and environmental applications. Herein, we report a successful biogenic synthesis of silver nanoparticles (AP-AgNPs) using Adenanthera pavonina as a bio-reducer and a capping agent. Different characterizations techniques were employed to investigate the physicochemical attributes of AP-AgNPs. The XRD analysis revealed the face-centered cubic (FCC) structure of AP-AgNPs along with (111) orientation. The crystallite size of AP-AgNPs was measured to be 21.23 nm. FESEM analysis revealed spherical morphology with an average particles size of 36.77 nm. The UV–vis spectra of AP-AgNPs exhibited characteristic surface plasmon resonance peaks at 420 nm and 448 nm, while the optical band gap estimated from the Tauc plot was 2.70 eV. TG/DT analysis suggested outstanding thermal stability of AP-AgNPs, exhibiting only 12% weight loss up to 800° C. The biogenic AP-AgNPs exhibited moderate colloidal stability (-15.1 mV). AP-AgNPs demonstrated effective dose-dependent antibacterial activity, notably inhibiting Serratia marcescens with a zone of inhibition of 14.67 mm. The photocatalytic performance of AP-AgNPs was evaluated using cationic Methylene Blue and anionic Congo Red dyes, achieving degradation efficiencies of 62.88% and 29.55%, respectively, after 120 min. Therefore, the present study suggests that biogenically synthesized AgNPs from A. pavonina offer a sustainable and effective alternative for biomedical and environmental applications.