Modelling of interactions between Aβ(25–35) peptide and phospholipid bilayers: effects of cholesterol and lipid saturation

Abstract

Molecular dynamics simulations of Aβ(25–35) peptides in phospholipid bilayers are carried out to investigate the effect of polyunsaturated lipids and cholesterol on aggregation of the peptides.

Structural changes introduced by cholesterol and melatonin to the model membranes mimicking preclinical conformational diseases

“…The choice for selecting these segments was motivated by the fact this is the shortest Aβ fragment retaining a high cytotoxicity (Millucci et al 2010). It is worth noting that literature results are yet to come to the satisfactory conclusions regarding the location of various Aβ fragments, including Aβ 25-35 , relative to lipid membrane (Ermilova and Lyubartsev 2020). Our present results do not allow us to make direct conclusions on the issue either.…”

Component of Cannabis, Cannabidiol, as a Possible Drug against the Cytotoxicity of Aβ(31–35) and Aβ(25–35) Peptides: An Investigation by Molecular Dynamics and Well-Tempered Metadynamics Simulations

“…Their experiments showed that Aβ(35–25) does not aggregate, in contrast to Aβ(25–35). I. Ermilova et al 56 have simulated Aβ(25–35) in a phospholipid bilayer environment and observed that MET 25 binds strongest to the membrane. Thus, preventing the binding of MET 35 by using a drug binding to it could be one possible solution for decreasing the cytotoxicity of Aβ(25–35) and Aβ(31–35).…”

“…From atomistic MD simulations information about peptide aggregation, their secondary structures and associations with CBD molecules can be obtained. Furthermore, since in earlier experimental and computational studies MET 35 was pointed out as the amino acid residue that affected the cytotoxicity most, ,− it is of interest to see if CBD can bind to it. Such a binding could imply a possible inhibition of toxicity of peptides.…”

“…They found that trifluoroethanol can promote the formation of α-helical structures. 55 I. Ermilova et al 56 studied the behavior of Aβ (25−35) in lipid bilayers with and without cholesterol. They discovered that MET 35 in the C-terminus plays an important role in possible hydrogen bond formations between lipid head-groups and peptides.…”

Two statins and cromolyn as possible drugs against the cytotoxicity of Aβ(31–35) and Aβ(25–35) peptides: a comparative study by advanced computer simulation methods

“…Nevertheless, there are not many atomistic modeling works carried out with Ab (25)(26)(27)(28)(29)(30)(31)(32)(33)(34)(35) and Ab (31)(32)(33)(34)(35). [40][41][42][43] For instance, in our other in silico paper by Chrobak et al, 42 we elucidated how cannabidiol interacts with Ab (31)(32)(33)(34)(35) and Ab (25)(26)(27)(28)(29)(30)(31)(32)(33)(34)(35). Furthermore, Ermilova et al 43 investigated Ab (25)(26)(27)(28)(29)(30)(31)(32)(33)(34)(35) in the presence of a lipid membrane and discovered that in the presence of cholesterol, peptides aggregate ...…”