Article

Identification Mechanism of BACE1 on Inhibitors Probed by Using Multiple Separate Molecular Dynamics Simulations and Comparative Calculations of Binding Free Energies

2023-06-01

Abstract excerpt

The β-amyloid cleaving enzyme 1 (BACE1) is regarded as an important target of drug design toward treatment of Alzheimer's disease (AD). In this study, three separate molecular dynamics (MD) simulations and calculations of binding free energies were carried out to comparatively probe identification mechanism of BACE1 on three inhibitors 60W, 954 and 60X. The analyses on MD trajectories indicate that the presen...

Topics

Open a Topic to create a Post that cites this publication.

Identifiers and source

Literature Corpus work: f831b2fb-987a-50f7-8f2e-8afc8b636cfa
DOI: 10.20944/preprints202306.0032.v1

Open publication

Related research

Semantic proximity does not establish scientific evidence.

Click a neighbor to travelStep 1 · 12 closest

Identification Mechanism of BACE1 on Inhibitors Probed by Using Multiple Separate Molecular Dynamics Simulations and Comparative Calculations of Binding Free EnergiesDOI 10.20944/preprints202306.0032.v1Read

Identification of dual inhibitors against BACE1 and GSK-3β for the treatment of Alzheimer’s disease: An in silico-based approachSemantic proximity Read

Computational modeling of substrate specificity and catalysis of the β-secretase (BACE1) enzyme.Semantic proximity Read

Machine Learning-Enhanced Drug Discovery for BACE1: A Novel Approach to Alzheimer's TherapeuticsSemantic proximity Read

Machine Learning–Based QSAR Screening of Natural Product and ZINC Libraries Uncovers Stable BACE-1 Inhibitors Validated by Gaussian Accelerated Molecular Dynamics (GaMD) SimulationsSemantic proximity Read

Evaluating Performance of Rigid and Flexible Docking Strategies for BACE1 Complexes: A Comparative Study of Physics-based and AI-Driven Docking MethodsSemantic proximity Read

β-Secretase-1: In Silico Drug Reposition for Alzheimer’s DiseaseSemantic proximity Read

<strong> </strong> Exploring the Therapeutic Potential of Hypericin: Molecular Docking with ABAD and BACE1 targets in Alzheimer's Disease PathogenesisSemantic proximity Read

BACE1 (β-secretase) inhibitors for the treatment of Alzheimer's diseaseSemantic proximity Read

Dual Inhibitors of AChE and BACE-1 for Reducing Aβ in Alzheimer’s Disease: From In Silico to In VivoSemantic proximity Read

High-Throughput Screening and Molecular Dynamics Simulation of Natural Product-like Compounds against Alzheimer’s Disease through Multitarget ApproachSemantic proximity Read

Monomer binding modes of small molecules that modulate the kinetics of hIAPP amyloid formationSemantic proximity Read

Can molecular dynamics simulations assist in design of specific inhibitors and imaging agents of amyloid aggregation? Structure, stability and free energy predictions for amyloid oligomers of VQIVYK, MVGGVV and LYQLEN.Semantic proximity Read