Simulations on the dual effects of flavonoids as suppressors of Aβ42 fibrillogenesis and destabilizers of mature fibrils

Combined Linear Interaction Energy and Alchemical Solvation Free-Energy Approach for Protein-Binding Affinity Computation

(2020) Eko Aditya Rifai et al.   Journal of Chemical Theory and Computation

Design and development of high affinity dual anticancer peptide-inhibitors against p53-MDM2/X interaction

(2020) Nasim Rasafar et al.   LIFE SCIENCES

Structure-based designing efficient peptides based on p53 binding site residues to disrupt p53-MDM2/X interaction

(2020) Nasim Rasafar et al.   Scientific Reports

Tea polyphenols as multi-target therapeutics for Alzheimer’s disease: An in silico study

(2019) Muhammed Khairujjaman Mazumder et al.   MEDICAL HYPOTHESES

Structure of amyloid-β (20-34) with Alzheimer’s-associated isomerization at Asp23 reveals a distinct protofilament interface

(2019) Rebeccah A. Warmack et al.   Nature Communications

gRINN: a tool for calculation of residue interaction energies and protein energy network analysis of molecular dynamics simulations

(2018) Onur Serçinoğlu et al.   NUCLEIC ACIDS RESEARCH

The role of phenolic OH groups of flavonoid compounds with H-bond formation ability to suppress amyloid mature fibrils by destabilizing β-sheet conformation of monomeric Aβ17-42

(2018) Sahar Andarzi Gargari et al.   PLoS One

Binding free energy predictions of farnesoid X receptor (FXR) agonists using a linear interaction energy (LIE) approach with reliability estimation: application to the D3R Grand Challenge 2

(2017) Eko Aditya Rifai et al.   JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN

Stepwise sequential analysis of stable multiradicals formation in polyphenolic myricetin active OH groups throughout the antioxidant process to scavenge free radicals

(2017) Abolfazl Barzegar et al.   JOURNAL OF MOLECULAR STRUCTURE

The role of intramolecular H-bonds predominant effects in myricetin higher antioxidant activity

(2017) Abolfazl Barzegar   Computational and Theoretical Chemistry

Metal Dyshomeostasis and Their Pathological Role in Prion and Prion-Like Diseases: The Basis for a Nutritional Approach

(2017) Mattia Toni et al.   Frontiers in Neuroscience

The mechanisms of flavonoids inhibiting conformational transition of amyloid-β42 monomer: a comparative molecular dynamics simulation study

(2015) Ling Wang et al.   RSC Advances

Brazilin inhibits amyloid β-protein fibrillogenesis, remodels amyloid fibrils and reduces amyloid cytotoxicity

(2015) Wen-Jie Du et al.   Scientific Reports

Natural product and natural product derived drugs in clinical trials

(2014) Mark S. Butler et al.   NATURAL PRODUCT REPORTS

Site-specific Inhibitory Mechanism for Amyloid β42 Aggregation by Catechol-type Flavonoids Targeting the Lys Residues

(2013) Mizuho Sato et al.   JOURNAL OF BIOLOGICAL CHEMISTRY

Morin Inhibits the Early Stages of Amyloid β-Peptide Aggregation by Altering Tertiary and Quaternary Interactions to Produce “Off-Pathway” Structures

(2012) Justin A. Lemkul et al.   BIOCHEMISTRY

The Amyloid Beta Peptide: A Chemist’s Perspective. Role in Alzheimer’s and Fibrillization

(2012) I. W. Hamley   CHEMICAL REVIEWS

The Molecular Pathology of Alzheimer's Disease

(2012) Charles R. Harrington   NEUROIMAGING CLINICS OF NORTH AMERICA

The mechanism of antioxidant activity of IRFI005 as a synthetic hydrophilic analogue of vitamin E

(2011) Abolfazl Barzegar et al.   BIOCHIMIE

Molecular Insight into Conformational Transition of Amyloid β-Peptide 42 Inhibited by (−)-Epigallocatechin-3-gallate Probed by Molecular Simulations

(2011) Fu-Feng Liu et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Destabilizing Alzheimer’s Aβ42Protofibrils with Morin: Mechanistic Insights from Molecular Dynamics Simulations

(2010) Justin A. Lemkul et al.   BIOCHEMISTRY

Comparative Study of Polymorphous Alzheimer's Aβ(1-40) Amyloid Nanofibrils and Microfibers

(2010) Raffaella Paparcone et al.   Journal of Computational and Theoretical Nanoscience

Binding of nonsteroidal anti-inflammatory drugs to Aβ fibril

(2010) Takako Takeda et al.   PROTEINS-STRUCTURE FUNCTION AND BIOINFORMATICS

Surface Plasmon Resonance Binding Kinetics of Alzheimer’s Disease Amyloid β Peptide-Capturing and Plaque-Binding Monoclonal Antibodies

(2009) Muthu Ramakrishnan et al.   BIOCHEMISTRY

Molecular Dynamics Simulations of Ibuprofen Binding to Aβ Peptides

(2009) E. Prabhu Raman et al.   BIOPHYSICAL JOURNAL

Rational design of amyloid β peptide–binding proteins: Pseudo-Aβ β-sheet surface presented in green fluorescent protein binds tightly and preferentially to structured Aβ

(2009) Tsuyoshi Takahashi et al.   PROTEINS-STRUCTURE FUNCTION AND BIOINFORMATICS

Phenolsulfonphthalein, but Not Phenolphthalein, Inhibits Amyloid Fibril Formation: Implications for the Modulation of Amyloid Self-Assembly†

(2008) Michal Levy et al.   BIOCHEMISTRY

Therapeutic Strategies for Alzheimer’s Disease

(2008) Donna M. Barten et al.   MOLECULAR NEUROBIOLOGY

P-LINCS:  A Parallel Linear Constraint Solver for Molecular Simulation

(2007) Berk Hess   Journal of Chemical Theory and Computation