International Journal of Molecular Sciences,
Journal Year:
2022,
Volume and Issue:
23(22), P. 13701 - 13701
Published: Nov. 8, 2022
It
is
postulated
that
the
overexpression
of
Carbonic
Anhydrase
isozyme
IX
in
some
cancers
contributes
to
acidification
extracellular
matrix.
was
proved
this
promotes
growth
and
metastasis
tumor.
These
observations
have
made
an
attractive
drug
target.
In
light
findings
importance
glycoprotein
cancer
treatment,
we
employed
quantum-chemical
approaches
study
non-covalent
interactions
binding
pocket.
As
a
ligand,
acetazolamide
(AZM)
molecule
chosen,
being
known
as
potential
inhibitor
exhibiting
anticancer
properties.
First-Principles
Molecular
Dynamics
performed
chalcogen
other
AZM
ligand
its
complexes
with
amino
acids
forming
site.
Based
on
Density
Functional
Theory
(DFT)
post-Hartree-Fock
methods,
metric
electronic
structure
parameters
were
described.
The
Non-Covalent
Interaction
(NCI)
index
Atoms
Molecules
(AIM)
methods
applied
for
qualitative/quantitative
analyses
interactions.
Finally,
AZM-binding
pocket
interaction
energy
decomposition
carried
out.
Chalcogen
bonding
important
factor
stabilizing
preferred
conformation.
Free
mapping
via
metadynamics
Path
Integral
molecular
dynamics
confirmed
significance
bond
structuring
conformational
flexibility
systems.
developed
models
are
useful
design
new
inhibitors
desired
pharmacological
Chemical Reviews,
Journal Year:
2022,
Volume and Issue:
122(16), P. 13235 - 13400
Published: Aug. 2, 2022
It
is
not
a
coincidence
that
both
chirality
and
noncovalent
interactions
are
ubiquitous
in
nature
synthetic
molecular
systems.
Noncovalent
interactivity
between
chiral
molecules
underlies
enantioselective
recognition
as
fundamental
phenomenon
regulating
life
human
activities.
Thus,
represent
the
narrative
thread
of
fascinating
story
which
goes
across
several
disciplines
medical,
chemical,
physical,
biological,
other
natural
sciences.
This
review
has
been
conceived
with
awareness
modern
attitude
toward
its
consequences
needs
to
be
founded
on
multidisciplinary
approaches
disclose
basis
essential
phenomena
domain
With
primary
aim
discussing
this
topic
an
integrated
way,
comprehensive
pool
rational
systematic
information
provided,
concerns
fundamentals
chirality,
description
interactions,
their
implications
processes
occurring
different
contexts.
A
specific
focus
devoted
enantioselection
chromatography
electromigration
techniques
because
unique
feature
"multistep"
processes.
second
motivation
for
writing
make
clear
statement
about
state
art,
tools
we
have
at
our
disposal,
what
still
missing
fully
understand
mechanisms
underlying
recognition.
Chemical Society Reviews,
Journal Year:
2024,
Volume and Issue:
53(13), P. 6654 - 6674
Published: Jan. 1, 2024
The
electrostatic
attraction
between
charges
of
opposite
signs
and
the
repulsion
same
sign
are
ubiquitous
influential
phenomena
in
recognition
self-assembly
processes.
However,
it
has
been
recently
revealed
that
specific
attractive
forces
ions
with
relatively
common.
These
can
be
strong
enough
to
overcome
Coulomb
sign,
leading
formation
stable
anion⋯anion
cation⋯cation
adducts.
Hydroden
bonds
(HBs)
probably
best-known
interaction
effectively
direct
these
counterintuitive
assembly
In
this
review
we
discuss
how
σ-hole
π-hole
break
paradigm
like-charges
drive
anions
into
discrete
as
well
one-,
two-,
or
three-dimensional
σ-Hole
regions
excess
electron
density
molecular
entities
(
Crystal Growth & Design,
Journal Year:
2024,
Volume and Issue:
24(10), P. 4003 - 4012
Published: May 6, 2024
The
nomenclature
exemplified
in
this
paper's
title
has
more
terms
than
necessary.
It
conceals
the
often-similar
physical
natures
of
noncovalent
interactions
that
it
names,
and
pointlessly
imitates
term
used
for
most
important
interaction,
hydrogen
bond.
In
doing
so,
becomes
inconsistent
with
naming
style
covalent
several
interactions.
other
shortcomings
attracted
criticism
from
quarters.
is
suggested
here
simplest
alternative
consists
three
terms:
σ-hole
π-hole
p-hole
interaction.
first
two
are
well-known
often
regarded
as
implying
an
electrostatic
Given
Hellmann–Feynman
theorem,
expectation
completely
satisfied.
Additional
could
be
σ-
or
almost
but
not
quite
hypervalent
dative
("perihypervalent
bond"
"pericovalent
suggested).
With
some
exceptions,
argued
"interaction"
should
preferred
to
"bond".
Effecting
a
change
would
difficult.
best
started
by
open
objective
exchange
views
on
current
state
Crystal Growth & Design,
Journal Year:
2024,
Volume and Issue:
24(13), P. 5494 - 5525
Published: June 24, 2024
This
Article
revisits
the
"Definition
of
Halogen
Bond
(IUPAC
Recommendations
2013)"
[Desiraju,
G.
R.
Pure
Appl.
Chem.
2013,
85
(8),
1711–1713],
recommendations
that
fail
to
include
fundamental,
underlying
concept
(electrophilic)
σ-
and
p-/π-hole
theory
orbital-based
charge
transfer
interactions
accompany
halogen
bond
formation.
An
electrophilic
σ-hole,
or
p-/π-hole,
is
an
electron-density-deficient
region
positive
polarity
(and
potential)
on
electrostatic
surface
side
along,
orthogonal
to,
a
covalently
bonded
in
molecular
entity
leads
development
noncovalent
interaction─a
bond─when
close
proximity
electron-density-rich
nucleophilic
same
another
identical
different
entity,
with
which
it
interacts.
re-examines
characteristic
features
lists
wide
variety
donors
acceptors
participate
bonding.
We
add
caveats
are
essential
for
identifying
bonding
chemical
systems,
necessary
appropriate
use
terminologies
involved.
Illustrative
examples
systems
feature
inter-
intramolecular
bonds
other
crystalline
phase
given,
together
case
study
some
dimer
using
first-principles
calculations.
also
point
out
π-hole/belt
(or
p-hole/belt)
may
develop
derivative
halogenated
molecules
be
prone
forming
when
nucleophiles
similar
entity.
Physical Chemistry Chemical Physics,
Journal Year:
2021,
Volume and Issue:
23(36), P. 19948 - 19963
Published: Jan. 1, 2021
Hole
interactions
are
known
by
different
names
depending
on
their
key
atom
(
e.g.
halogen,
chalcogen,
triel
or
hydrogen
bonds),
and
the
geometry
of
interaction
(σ,
π,
δ).
Maybe
we
can
make
some
order
analysing
molecular
orbitals?
The Journal of Physical Chemistry A,
Journal Year:
2022,
Volume and Issue:
126(7), P. 1194 - 1203
Published: Feb. 10, 2022
The
bonding
motif
adopted
by
a
dimer
of
chalcogenadiazole
molecules
is
characterized
pair
equivalent
Ch···N
chalcogen
bonds.
Quantum
calculations
show
that
the
interaction
energy
substantial,
varying
between
4
kcal/mol
for
Ch
=
S
and
17
Te.
cooperative
in
total
bond
strength
greater
than
either
individually.
Neither
addition
phenyl
ring
nor
cyano
substituents
to
diazole
has
much
influence
on
this
binding.
Removal
one
N
from
weakens
binding,
two
nitrogens
little
effect.
largest
perturbation
arises
with
three
atoms
each
ring,
which
binding
increases
some
25%.
size
plays
minor
role
most
cases,
although
near
doubling
occurs
if
there
are
present
four-membered
ring.
International Journal of Molecular Sciences,
Journal Year:
2024,
Volume and Issue:
25(9), P. 4587 - 4587
Published: April 23, 2024
This
study
reveals
a
new
non-covalent
interaction
called
π-hole
halogen
bond,
which
is
directional
and
potentially
non-linear
compared
to
its
sister
analog
(σ-hole
bond).
A
shown
here
be
observed
on
the
surface
of
in
halogenated
molecules,
can
tempered
display
aptness
form
bond
with
series
electron
density-rich
sites
(Lewis
bases)
hosted
individually
by
32
other
partner
molecules.
The
[MP2/aug-cc-pVTZ]
level
characteristics
bonds
33
binary
complexes
obtained
from
charge
density
approaches
(quantum
theory
intramolecular
atoms,
molecular
electrostatic
potential,
independent
gradient
model
(IGM-δginter)),
intermolecular
geometries
energies,
second-order
hyperconjugative
transfer
analyses
are
discussed,
similar
interactions.
That
molecules
substantiated
experimentally
reported
crystals
documented
Cambridge
Crystal
Structure
Database.
importance
design
growth
chemical
systems
synthetic
chemistry,
crystallography,
crystal
engineering
yet
fully
explicated.
