Molecular insight into the interaction mechanisms of amino-2H-imidazole derivatives with BACE1 protease: A QM/MM and QTAIM study

BACE1 (β-secretase) inhibitors for the treatment of Alzheimer's disease

(2014) Arun K. Ghosh et al.   CHEMICAL SOCIETY REVIEWS

2,3,9- and 2,3,11-Trisubstituted tetrahydroprotoberberines as D2 dopaminergic ligands

(2013) Javier Párraga et al.   EUROPEAN JOURNAL OF MEDICINAL CHEMISTRY

Molecular Modeling Study of Dihydrofolate Reductase Inhibitors. Molecular Dynamics Simulations, Quantum Mechanical Calculations, and Experimental Corroboration

(2013) Rodrigo D. Tosso et al.   Journal of Chemical Information and Modeling

Elucidating the catalytic mechanism of β-secretase (BACE1): A quantum mechanics/molecular mechanics (QM/MM) approach

(2013) Arghya Barman et al.   JOURNAL OF MOLECULAR GRAPHICS & MODELLING

Non-covalent interactions in receptor-ligand complexes. A study based on the electron charge density

(2013) Emilio L. Angelina et al.   JOURNAL OF PHYSICAL ORGANIC CHEMISTRY

Structure based design of iminohydantoin BACE1 inhibitors: Identification of an orally available, centrally active BACE1 inhibitor

(2012) Jared N. Cumming et al.   BIOORGANIC & MEDICINAL CHEMISTRY LETTERS

Aminoimidazoles as BACE-1 inhibitors: The challenge to achieve in vivo brain efficacy

(2012) Britt-Marie Swahn et al.   BIOORGANIC & MEDICINAL CHEMISTRY LETTERS

Small-molecule BACE1 inhibitors: a patent literature review (2006 – 2011)

(2012) Gary Probst et al.   EXPERT OPINION ON THERAPEUTIC PATENTS

Discovery of AZD3839, a Potent and Selective BACE1 Inhibitor Clinical Candidate for the Treatment of Alzheimer Disease

(2012) Fredrik Jeppsson et al.   JOURNAL OF BIOLOGICAL CHEMISTRY

Protonation States of the Catalytic Dyad of β-Secretase (BACE1) in the Presence of Chemically Diverse Inhibitors: A Molecular Docking Study

(2012) Arghya Barman et al.   Journal of Chemical Information and Modeling

New Aminoimidazoles as β-Secretase (BACE-1) Inhibitors Showing Amyloid-β (Aβ) Lowering in Brain

(2012) Ylva Gravenfors et al.   JOURNAL OF MEDICINAL CHEMISTRY

Design and Preparation of a Potent Series of Hydroxyethylamine Containing β-Secretase Inhibitors That Demonstrate Robust Reduction of Central β-Amyloid

(2012) Matthew M. Weiss et al.   JOURNAL OF MEDICINAL CHEMISTRY

Discovery of Cyclic Sulfone Hydroxyethylamines as Potent and Selective β-Site APP-Cleaving Enzyme 1 (BACE1) Inhibitors: Structure-Based Design and in Vivo Reduction of Amyloid β-Peptides

(2012) Heinrich Rueeger et al.   JOURNAL OF MEDICINAL CHEMISTRY

Design and Synthesis of β-Site Amyloid Precursor Protein Cleaving Enzyme (BACE1) Inhibitors with in Vivo Brain Reduction of β-Amyloid Peptides

(2012) Britt-Marie Swahn et al.   JOURNAL OF MEDICINAL CHEMISTRY

Core Refinement toward Permeable β-Secretase (BACE-1) Inhibitors with Low hERG Activity

(2012) Tobias Ginman et al.   JOURNAL OF MEDICINAL CHEMISTRY

Ab initio modeling of a potent isophthalamide-based BACE-1 inhibitor: amino acid decomposition analysis

(2012) Nima Razzaghi-Asl et al.   MEDICINAL CHEMISTRY RESEARCH

Use of QM/MM scheme to reproduce macromolecule–small molecule noncovalent binding energy

(2012) Xinchun Guo et al.   Computational and Theoretical Chemistry

Strain energy in enzyme–substrate binding: An energetic insight into the flexibility versus rigidity of enzyme active site

(2012) Xinchun Guo et al.   Computational and Theoretical Chemistry

Rational design and synthesis of aminopiperazinones as β-secretase (BACE) inhibitors

(2011) Gary Tresadern et al.   BIOORGANIC & MEDICINAL CHEMISTRY LETTERS

Searching the “Biologically Relevant”Conformation of Dopamine: A Computational Approach

(2011) Sebastian A. Andujar et al.   Journal of Chemical Information and Modeling

Multiwfn: A multifunctional wavefunction analyzer

(2011) Tian Lu et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

From Fragment Screening to In Vivo Efficacy: Optimization of a Series of 2-Aminoquinolines as Potent Inhibitors of Beta-Site Amyloid Precursor Protein Cleaving Enzyme 1 (BACE1)

(2011) Yuan Cheng et al.   JOURNAL OF MEDICINAL CHEMISTRY

Tetrahydroisoquinolines acting as dopaminergic ligands. A molecular modeling study using MD simulations and QM calculations

(2011) Sebastián Andujar et al.   JOURNAL OF MOLECULAR MODELING

Robust Central Reduction of Amyloid-  in Humans with an Orally Available, Non-Peptidic  -Secretase Inhibitor

(2011) P. C. May et al.   JOURNAL OF NEUROSCIENCE

Fragment-based discovery and optimization of BACE1 inhibitors

(2010) James Madden et al.   BIOORGANIC & MEDICINAL CHEMISTRY LETTERS

Introducing temperature dependence in an enhanced Poisson–Boltzmann approach

(2009) Siegfried Höfinger et al.   CHEMICAL PHYSICS LETTERS

Theoretical mimicry of biomembranes

(2009) Parimal Kar et al.   FEBS LETTERS

Design and Synthesis of 5,5′-Disubstituted Aminohydantoins as Potent and Selective Human β-Secretase (BACE1) Inhibitors

(2009) Michael S. Malamas et al.   JOURNAL OF MEDICINAL CHEMISTRY

The  -Secretase Enzyme BACE in Health and Alzheimer's Disease: Regulation, Cell Biology, Function, and Therapeutic Potential

(2009) R. Vassar et al.   JOURNAL OF NEUROSCIENCE