Effect of flavonoids on the destabilization of α-synuclein fibrils and their conversion to amorphous aggregate: A molecular dynamics simulation and experimental study

Molecular basis of structural stability of Irisin: A combined molecular dynamics simulation and in vitro studies for Urea-induced denaturation

(2023) Rashid Waseem et al.   JOURNAL OF MOLECULAR LIQUIDS

A Computational Strategy for the Therapeutic Development Against Superoxide Dismutase (SOD1) Amyloid Formation: Effect of Polyphenols on the various events in the aggregation pathway

(2023) Shilpa Sharma et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

The Anthocyanidin Peonidin Interferes with an Early Step in the Fibrillation Pathway of α-Synuclein and Modulates It toward Amorphous Aggregates

(2023) Geetika Verma et al.   ACS Chemical Neuroscience

Mechanistic Insights into Polyphenols’ Aggregation Inhibition of α-Synuclein and Related Peptides

(2023) G. F. Martins et al.   ACS Chemical Neuroscience

Molecular Basis of Small-Molecule Binding to α-Synuclein

(2022) Paul Robustelli et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Administration of quercetin improves mitochondria quality control and protects the neurons in 6-OHDA-lesioned Parkinson's disease models

(2021) Wen-Wen Wang et al.   Aging-US

Scutellarin inhibits the uninduced and metal-induced aggregation of α-Synuclein and disaggregates preformed fibrils: implications for Parkinson's disease

(2020) Fatima Kamal Zaidi et al.   BIOCHEMICAL JOURNAL

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

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

(2020) Sahar Andarzi Gargari et al.   Scientific Reports

α-Synuclein misfolding and aggregation: Implications in Parkinson’s disease pathogenesis

(2019) Surabhi Mehra et al.   BIOCHIMICA ET BIOPHYSICA ACTA-PROTEINS AND PROTEOMICS

Effect of Osmolytes on Conformational Behavior of Intrinsically Disordered Protein α-Synuclein

(2019) Ishrat Jahan et al.   BIOPHYSICAL JOURNAL

Graphene quantum dots prevent α-synucleinopathy in Parkinson’s disease

(2018) Donghoon Kim et al.   Nature Nanotechnology

The fold preference and thermodynamic stability of α-synuclein fibrils is encoded in the non-amyloid-β component region

(2018) Liang Xu et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

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

Amyloid fibril structure of α-synuclein determined by cryo-electron microscopy

(2018) Yaowang Li et al.   CELL RESEARCH

Small molecule inhibits α-synuclein aggregation, disrupts amyloid fibrils, and prevents degeneration of dopaminergic neurons

(2018) Jordi Pujols et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

Cryo-EM of full-length α-synuclein reveals fibril polymorphs with a common structural kernel

(2018) Binsen Li et al.   Nature Communications

The Emerging Evidence of the Parkinson Pandemic

(2018) E. Ray Dorsey et al.   Journal of Parkinsons Disease

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

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

Solid-state NMR structure of a pathogenic fibril of full-length human α-synuclein

(2016) Marcus D Tuttle et al.   NATURE STRUCTURAL & MOLECULAR BIOLOGY

Solid-state NMR structure of a pathogenic fibril of full-length human α-synuclein

(2016) Marcus D Tuttle et al.   NATURE STRUCTURAL & MOLECULAR BIOLOGY

Curcumin binds to the pre-fibrillar aggregates of Cu/Zn superoxide dismutase (SOD1) and alters its amyloidogenic pathway resulting in reduced cytotoxicity

(2015) Nidhi K. Bhatia et al.   BIOCHIMICA ET BIOPHYSICA ACTA-PROTEINS AND PROTEOMICS

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

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

Complexation of Amyloid Fibrils with Charged Conjugated Polymers

(2014) Dhiman Ghosh et al.   LANGMUIR

Curcumin Modulates α-Synuclein Aggregation and Toxicity

(2012) Pradeep K. Singh et al.   ACS Chemical Neuroscience

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

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

The Anti-Parkinsonian Drug Selegiline Delays the Nucleation Phase of α-Synuclein Aggregation Leading to the Formation of Nontoxic Species

(2010) Carolina A. Braga et al.   JOURNAL OF MOLECULAR BIOLOGY

EGCG remodels mature α-synuclein and amyloid-β fibrils and reduces cellular toxicity

(2010) Jan Bieschke et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

CHARMM-GUI: A web-based graphical user interface for CHARMM

(2008) Sunhwan Jo et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Design of an N-Methylated Peptide Inhibitor of α-Synuclein Aggregation Guided by Solid-State NMR§

(2008) Jillian Madine et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

EGCG redirects amyloidogenic polypeptides into unstructured, off-pathway oligomers

(2008) Dagmar E Ehrnhoefer et al.   NATURE STRUCTURAL & MOLECULAR BIOLOGY

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

(2007) Berk Hess   Journal of Chemical Theory and Computation