Autodock vina adopts more accurate binding poses but autodock4 forms better binding affinity
The binding pose and affinity between a ligand and enzyme are very important pieces of
information for computer-aided drug design. In the initial stage of a drug discovery project …
information for computer-aided drug design. In the initial stage of a drug discovery project …
Dimerization of the Aβ42 under the Influence of the Gold Nanoparticle: A REMD Study
QM Thai, NT Tung, D Do Thi Mai… - The Journal of Physical …, 2024 - ACS Publications
Advances in Alzheimer's disease (AD) are related to the oligomerization of Amyloid β (Aβ)
peptides. Therefore, alteration of the process can prevent AD. We investigated the Aβ42 …
peptides. Therefore, alteration of the process can prevent AD. We investigated the Aβ42 …
Cyanidin-3-O-glucoside inhibits Aβ40 fibrillogenesis, disintegrates preformed fibrils, and reduces amyloid cytotoxicity
Alzheimer's disease (AD) is mainly caused by the fibrillogenesis of amyloid-β protein (Aβ).
Therefore, the development of effective inhibitors against Aβ fibrillogenesis offers great hope …
Therefore, the development of effective inhibitors against Aβ fibrillogenesis offers great hope …
Modulation of beta-amyloid aggregation using ascorbic acid
Studies have shown that the level of ascorbic acid (AA) is reduced in the brain of Alzheimer's
disease (AD) patients. However, its effect on amyloid-β 1–42 (Aβ 42) aggregation has not …
disease (AD) patients. However, its effect on amyloid-β 1–42 (Aβ 42) aggregation has not …
Prediction of AChE-ligand affinity using the umbrella sampling simulation
Acetylcholinesterase (AChE) is characterized as a key target for designing inhibitors to
prevent Alzheimer's disease (AD). The binding free energy of a ligand to the AChE enzyme …
prevent Alzheimer's disease (AD). The binding free energy of a ligand to the AChE enzyme …
Impact of the Astaxanthin, Betanin, and EGCG Compounds on Small Oligomers of Amyloid Aβ40 Peptide
There is experimental evidence that the astaxanthin, betanin, and epigallocatechin-3-gallate
(EGCG) compounds slow down the aggregation kinetics and the toxicity of the amyloid-β …
(EGCG) compounds slow down the aggregation kinetics and the toxicity of the amyloid-β …
Computational Study of Amyloidβ42 Familial Mutations and Metal Interaction: Impact on Monomers and Aggregates Dynamical Behaviors
One of the main hallmarks of Alzheimer's Disease is the formation of β-amyloid plaques,
whose formation may be enhanced by metal binding or the appearance of familial …
whose formation may be enhanced by metal binding or the appearance of familial …
Silver nanoparticles alter the dimerization of Aβ 42 studied by REMD simulations
The aggregation of amyloid beta (Aβ) peptides is associated with the development of
Alzheimer's disease (AD). However, there has been a growing belief that the oligomerization …
Alzheimer's disease (AD). However, there has been a growing belief that the oligomerization …
In vitro and in silico determination of glutaminyl cyclase inhibitors
Alzheimer's disease (AD) is the most common form of neurodegenerative disease currently.
It is widely accepted that AD is characterized by the self-assembly of amyloid beta (Aβ) …
It is widely accepted that AD is characterized by the self-assembly of amyloid beta (Aβ) …
C-Terminal Plays as the Possible Nucleation of the Self-Aggregation of the S-Shape Aβ11–42 Tetramer in Solution: Intensive MD Study
Amyloid beta (Aβ) peptides are characterized as the major factors associated with neuron
death in Alzheimer's disease, which is listed as the most common form of …
death in Alzheimer's disease, which is listed as the most common form of …