Alzheimer’s Disease is a rapidly
progressing irreversible
neurodegenerative disorder characterized by neuronal cell deterioration
that endangers human health. With its proper therapeutic treatment
being unavailable, several research groups throughout the world are
involved in designing efficient drug molecules. However, the elusive
mechanism of action of the drugs as well as their debilitating side
effects pose major challenges in this regard. In the present article,
we investigated the inhibitory effect of an indanone-carbamate-based
molecule on Aβ16–22 peptide aggregation by
employing a series of all-atom molecular dynamics simulation study.
To gain explicit insights, we studied the role of inhibitor molecules
on the disruption of highly arranged β-sheet of peptides by
various types of analyses such as structural analysis, Cα–Cα–atom
distance, residue-wise contact map, and solvent accessible surface
area. The results obtained from various analyses revealed that the
inhibitor molecules interacted with Aβ16–22 peptides to destabilize its arranged β-sheet conformer via
hydrophobic interaction. To further comprehend the effect of inhibitors
on amyloid aggregation, we also determined interaction energy, hydration
number, radial distribution function, hydrogen bonding, and potential
of mean forces. In addition, the permeability of the inhibitors through
model POPC lipid bilayer via passive diffusion was also analyzed.
Our study is noteworthy in that it elucidates the strong interaction
between inhibitors and the central hydrophobic core of peptides comprising
aromatic phenylalanine residues, as well as the passive translocation
of inhibitors across POPC lipid bilayers.
Deep eutectic solvents (DESs) are multicomponent designer
solvents
that exist as stable liquids over a wide range of temperatures. Over
the last two decades, research has been dedicated to developing noncytotoxic,
biodegradable, and biocompatible DESs to replace commercially available
toxic organic solvents. However, most of the DESs formulated until
now are hydrophilic and disintegrate via dissolution on coming in
contact with the aqueous phase. To expand the repertoire of DESs as
green solvents, hydrophobic DESs (HDESs) were prepared as an alternative.
The hydrophobicity is a consequence of the constituents and can be
modified according to the nature of the application. Due to their
immiscibility, HDESs induce phase segregation in an aqueous solution
and thus can be utilized as an extracting medium for a multitude of
compounds. Here, we review literature reporting the usage of HDESs
for the extraction of various organic compounds and metal ions from
aqueous solutions and absorption of gases like CO
2
. We
also discuss the techniques currently employed in the extraction processes.
We have delineated the limitations that might reduce the applicability
of these solvents and also discussed examples of how DESs behave as
reaction media. Our review presents the possibility of HDESs being
used as substitutes for conventional organic solvents.
Molecular Tweezers feature the first class of artificial receptors to pique the interest of researchers and emerge as an effective therapeutic candidate. The tweezers’ exceptional structure and exquisite binding specificity,...
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