Illustrating the effect of small molecules derived from natural resources on amyloid peptides

R Roy, S Paul - The Journal of Physical Chemistry B, 2023 - ACS Publications
The onset of amyloidogenic diseases is associated with the misfolding and aggregation of
proteins. Despite extensive research, no effective therapeutics are yet available to treat …

Targeting human islet amyloid polypeptide aggregation and toxicity in type 2 diabetes: An overview of peptide-based inhibitors

RK Saini, D Goyal, B Goyal - Chemical Research in Toxicology, 2020 - ACS Publications
Type 2 diabetes (T2D) is a chronic metabolic disease characterized by insulin resistance
and a progressive loss of pancreatic islet β-cell mass, which leads to insufficient secretion of …

Combined antibodies evusheld against the sars-cov-2 omicron variants ba. 1.1 and ba. 5: immune escape mechanism from molecular simulation

J Zhang, Y Cong, L Duan… - Journal of Chemical …, 2023 - ACS Publications
The Omicron lineage of SARS-CoV-2, which was first reported in November 2021, has
spread globally and become dominant, splitting into several sublineages. Experiments have …

Anchor-locker binding mechanism of the coronavirus spike protein to human ACE2: insights from computational analysis

Y Cong, Y Feng, H Ni, F Zhi, Y Miao… - Journal of Chemical …, 2021 - ACS Publications
COVID-19 has emerged as the most serious international pandemic in early 2020 and the
lack of comprehensive knowledge in the recognition and transmission mechanisms of this …

[HTML][HTML] The impact of interior dielectric constant and entropic change on HIV-1 complex binding free energy prediction

Y Li, Y Cong, G Feng, S Zhong, JZH Zhang, H Sun… - Structural …, 2018 - pubs.aip.org
At present, the calculated binding free energy obtained using the molecular
mechanics/Poisson-Boltzmann (Generalized-Born) surface area (MM/PB (GB) SA) method is …

Computational analysis of PD-L1 dimerization mechanism induced by small molecules and potential dynamical properties

X Xu, S Luo, X Zhao, B Tang, E Zhang, J Liu… - International Journal of …, 2024 - Elsevier
The design of small molecule inhibitors that target the programmed death ligand-1 (PD-L1)
is a forefront issue in immune checkpoint blocking therapy. Small-molecule inhibitors have …

Quantitative investigation of the effects of DNA modifications and protein mutations on MeCP2-MBD-DNA interactions

Q Wang, S Luo, D Xiong, X Xu, X Zhao… - International Journal of …, 2023 - Elsevier
DNA methylation as an important epigenetic marker, has gained attention for the
significance of three oxidative modifications (hydroxymethyl-C (hmC), formyl-C (fC), and …

Mechanistic insights into the binding of different positron emission tomography tracers to chronic traumatic encephalopathy tau protofibrils

B Qi, J Tan, Y Sun, M Cao, J Lin… - ACS Chemical …, 2023 - ACS Publications
Chronic traumatic encephalopathy (CTE) is a neurodegenerative disease associated with
exposure to repetitive head impacts, and it is neuropathologically defined as the …

Enhancers of amyloid aggregation: novel ferrocene-based compounds selective toward amyloid models

S La Manna, C Di Natale, V Panzetta… - Inorganic Chemistry …, 2024 - pubs.rsc.org
Amyloid aggregation is at the molecular basis of neurodegeneration and provides toxic
species which trigger the progression of the disease. Hence, there is an urgent need to …

Critical nucleus of Greek-key-like core of α-synuclein protofibril and its disruption by dopamine and norepinephrine

Y Zou, Z Qian, Y Gong, Y Tang, G Wei… - Physical Chemistry …, 2020 - pubs.rsc.org
The formation of amyloid fibrils by α-synuclein (αS) protein inside the Lewy bodies and Lewy
neurites is the prominent pathological hallmark of Parkinson's disease (PD). The fibrillation …