Journal of Separation Science,
Journal Year:
2024,
Volume and Issue:
47(16)
Published: Aug. 1, 2024
Molecularly
imprinted
polymers,
a
type
of
special
polymer
materials,
are
widely
used
in
biosensing
and
other
fields
due
to
their
ability
specifically
recognize
target
molecules,
often
called
"artificial
receptors.".
Nowadays,
researchers
constantly
exploring
new
design
synthesis
methods
for
molecularly
materials
improve
the
selectivity
sensitivity
materials.
Among
them,
selection
functional
monomers
has
attracted
great
attention.
This
review
comprehensively
analyzes
discusses
monomers.
The
most
commonly
among
different
types
templates
screened
based
on
structural
properties
template
including
ion-imprinted
protein-imprinted
bacterial
polymers.
rich
binding
sites
group
multifunctional
also
highlighted
advance
development
molecular
imprinting
technology.
article
further
explores
current
challenges
prospects
emphasizes
multiplex
experiments
computer
simulations
as
important
directions
future
research.
provides
comprehensive
information
constructive
guidelines
selecting
areas
such
analytical
chemistry
biosensors.
ChemistrySelect,
Journal Year:
2025,
Volume and Issue:
10(1)
Published: Jan. 1, 2025
Abstract
The
molecule
of
N‐(4‐methoxyphenyl)‐N′‐methyl
thiourea
(NMTU)
was
synthesized
and
characterized
through
FT‐IR,
UV–vis,
1
H,
13
C
NMR
analyses.
Its
absolute
structure
established
using
single‐crystal
X‐ray
diffraction
(SC‐XRD).
compound
crystallizes
in
the
P2
/c
space
group
monoclinic
crystallographic
system.
Additionally,
theoretical
evaluations
were
performed
density
functional
theory
(DFT)
with
B3LYP
at
6‐311G(d,p)
basis
set
gas
phase,
showing
that
geometry
is
agreement
structural
parameters.
analysis
3D
structure,
including
dihedral
angles,
revealed
non‐planar.
HOMO
LUMO
energy
values,
global
chemical
reactivity
descriptors,
molecular
electrostatic
potential
(MEP)
calculated,
highlighting
molecule's
positive
negative
regions,
as
well
its
stability
several
electronic
characteristics.
Hirshfeld
surface
2D
fingerprint
plots
used
to
study
intermolecular
interactions
within
crystal.
identified
predominant
H⋅⋅⋅H
(58.1%),
S⋅⋅⋅H/H⋅⋅⋅S
(19%),
C⋅⋅⋅H/H⋅⋅⋅C
(18.4%).
Non‐bonded
weak
investigated
reduced
gradient
(NCI‐RDG).
Also,
Mulliken
charge
distribution
natural
bond
orbital
(NBO)
for
electron
transfer
same
level.
Finally
absorption,
distribution,
metabolism,
excretion,
toxicity
(ADMET)
assessment
followed
by
docking
studies
conducted
explore
biological
activity
NMTU
against
mitochondria‐related
disease
binding
energies
target
protein
(PDB
ID:
1NTK).
