Physical Chemistry Chemical Physics, Journal Year: 2024, Volume and Issue: unknown
Published: Jan. 1, 2024
An 8-mer peptide (YMWDGWYM) binds to two units of α-cobratoxin in a sequential manner, with the N-terminal YM binding first followed by C-terminal YM, masking residues toxin responsible for nicotinic acetylcholine receptor.
Language: Английский
Chemical Communications, Journal Year: 2024, Volume and Issue: 60(45), P. 5790 - 5803
Published: Jan. 1, 2024
Large-pore protein crystals (LPCs) are an emerging class of biomaterials. The inherent diversity proteins translates to a crystal lattice structures, many which display large pores and solvent channels. These can, in turn, be functionalized
Language: Английский
Citations
6
The Journal of Physical Chemistry B, Journal Year: 2025, Volume and Issue: unknown
Published: March 27, 2025
Cyclic peptides (CPs) possess the ability to self-assemble into cyclic peptide nanotubes (CPNTs), which find extensive applications in nanotechnology. The formation and stability of these are influenced by multiple factors. present study explores CPNTs various solvents with varying polarity, focusing on three specific sequences: DK4, WL4, DLKL2. Using molecular dynamics simulations, effect solvent polarity composition is assessed through determination electrostatic, van der Waals, hydrogen-bonding interactions. binding free energy between adjacent rings analyzed via MM/GBSA MM/PBSA methods, revealing that DLKL2, an amphiphilic peptide, exhibits greater than DK4 WL4 nonpolar solvents. introduction leucine residues DLKL2 reduces intramolecular hydrogen bonding electrostatic interactions, promoting stronger interpeptide backbone bonds maintaining nanotube's structural integrity. Hydrogen bond lifetimes, computed using corresponding time correlation function, indicate longest-lasting occur all environments except water, further contributing nanotubes. Additionally, deformation from circularity rings, ellipticity values, highlights degree distortion across solvents, showing highest deviation due These findings offer valuable insights roles self-assembly CPNTs, have significant implications for their potential nanotechnology biomedicine.
Language: Английский
Citations
0
ACS Chemical Neuroscience, Journal Year: 2024, Volume and Issue: 15(17), P. 3202 - 3219
Published: Aug. 10, 2024
Alzheimer's disease (AD) stands as one of the most prevalent neurodegenerative conditions, leading to cognitive impairment, with no cure and preventive measures. Misfolding aberrant aggregation amyloid-β (Aβ) peptides are believed be underlying cause AD. These amyloid aggregates culminate in development toxic Aβ oligomers subsequent accumulation β-amyloid plaques amidst neuronal cells brain, marking hallmarks Drug for potentially curative treatment is, therefore, a tremendous challenge scientific community. In this study, we investigate potency Whitlock's caffeine-armed molecular tweezer combating deleterious effects aggregation, special emphasis on seven residue Aβ16–22 fragment. Extensive all-atom dynamics simulations conducted probe various structural conformational transitions an aqueous medium both presence absence tweezers. To explore specifics peptide–tweezer interactions, radial distribution functions, contact number calculations, binding free energies, 2-D kernel density plots depicting variation distance-angle between aromatic planes pair computed. The central hydrophobic core, particularly Phe residues, is crucial harmful oligomers. Notably, all analyses indicate reduced interpeptide interactions tweezer, which attributed tweezer-Phe interaction. Upon increasing concentration, residues peptide further encased environment created by self-aggregating cluster, segregation residues. This aided weakening interstrand hydrogen bonding peptides, thereby impeding their self-aggregation preventing formation neurotoxic β-amyloid. Furthermore, study also highlights efficacy destabilizing preformed fibrils well hindering full-length Aβ1–42 peptide.
Language: Английский
Citations
2
Physical Chemistry Chemical Physics, Journal Year: 2024, Volume and Issue: unknown
Published: Jan. 1, 2024
An 8-mer peptide (YMWDGWYM) binds to two units of α-cobratoxin in a sequential manner, with the N-terminal YM binding first followed by C-terminal YM, masking residues toxin responsible for nicotinic acetylcholine receptor.
Language: Английский
Citations
0