SAR and QSAR in environmental research,
Год журнала:
2024,
Номер
35(2), С. 91 - 136
Опубликована: Фев. 1, 2024
The
use
of
computer
simulation
methods
has
become
an
indispensable
component
in
identifying
drugs
against
the
SARS-CoV-2
coronavirus.
There
is
a
huge
body
literature
on
application
molecular
modelling
to
predict
inhibitors
target
proteins
SARS-CoV-2.
To
keep
our
review
clear
and
readable,
we
limited
ourselves
primarily
works
that
computational
find
test
predicted
compounds
experimentally
either
protein
assays
or
cell
culture
with
live
Some
containing
results
experimental
discovery
corresponding
without
using
are
included
as
examples
success.
Also,
some
confirmations
also
if
they
attract
attention
by
databases
used.
This
collects
studies
various
methods:
docking,
dynamics,
quantum
mechanics,
machine
learning,
others.
Most
these
based
other
used
mainly
for
post-processing
select
best
among
those
found
through
docking.
Simulation
presented
concisely,
information
provided
organic
can
be
useful
virtual
screening,
itself
structured
accordance
coronavirus
proteins.
Photocatalytic
technology
is
a
sustainable,
efficient,
and
eco‐friendly
advanced
oxidation
process
for
addressing
the
hazards
of
microorganisms
(bacteria
viruses).
In
this
article,
latest
results
in
studies
on
use
semiconductor
photocatalysts
to
remove
their
related
genes
(DNA
RNA)
from
environment,
including
operating
conditions
removal
efficiency,
are
summarized.
The
photocatalytic‐disinfection
mechanism
described
detail,
solar
(especially
ultraviolet
light)
disinfection,
physical
damage
by
sharp
edges
photocatalysts,
various
reactive
oxygen
species
generated
during
photocatalytic
processes.
Also,
difficulties
challenges
disinfection
practical
applications
discussed.
With
further
development
photocatalysis
technology,
sunlight‐driven
even
indoor‐light‐driven
will
have
more
promising
application
environmental
involving
water,
air,
object
surfaces.
Chemical Society Reviews,
Год журнала:
2023,
Номер
52(18), С. 6497 - 6553
Опубликована: Янв. 1, 2023
Severe
acute
respiratory
syndrome
coronavirus
2
(SARS-CoV-2)
is
the
causative
agent
of
devastating
global
COVID-19
pandemic
announced
by
WHO
in
March
2020.
International Journal of Molecular Sciences,
Год журнала:
2023,
Номер
24(21), С. 15518 - 15518
Опубликована: Окт. 24, 2023
The
COVID-19
pandemic
has
spurred
intense
research
efforts
to
identify
effective
treatments
for
SARS-CoV-2.
In
silico
studies
have
emerged
as
a
powerful
tool
in
the
drug
discovery
process,
particularly
search
candidates
that
interact
with
various
SARS-CoV-2
receptors.
These
involve
use
of
computer
simulations
and
computational
algorithms
predict
potential
interaction
target
primary
receptors
targeted
by
include
RNA
polymerase,
main
protease,
spike
protein,
ACE2
receptor,
transmembrane
protease
serine
2
(TMPRSS2).
identified
several
promising
candidates,
including
Remdesivir,
Favipiravir,
Ribavirin,
Ivermectin,
Lopinavir/Ritonavir,
Camostat
Mesylate,
among
others.
offers
advantages,
ability
screen
large
number
relatively
short
amount
time,
thereby
reducing
time
cost
involved
traditional
methods.
Additionally,
allow
prediction
binding
affinity
receptors,
providing
insight
into
their
efficacy.
This
study
is
aimed
at
assessing
useful
contributions
application
instruments
It
further
highlights
some
advantages
limitations
these
studies,
revealing
complementary
experimental
validation
ensure
efficacy
safety
candidates.
SAR and QSAR in environmental research,
Год журнала:
2024,
Номер
35(2), С. 91 - 136
Опубликована: Фев. 1, 2024
The
use
of
computer
simulation
methods
has
become
an
indispensable
component
in
identifying
drugs
against
the
SARS-CoV-2
coronavirus.
There
is
a
huge
body
literature
on
application
molecular
modelling
to
predict
inhibitors
target
proteins
SARS-CoV-2.
To
keep
our
review
clear
and
readable,
we
limited
ourselves
primarily
works
that
computational
find
test
predicted
compounds
experimentally
either
protein
assays
or
cell
culture
with
live
Some
containing
results
experimental
discovery
corresponding
without
using
are
included
as
examples
success.
Also,
some
confirmations
also
if
they
attract
attention
by
databases
used.
This
collects
studies
various
methods:
docking,
dynamics,
quantum
mechanics,
machine
learning,
others.
Most
these
based
other
used
mainly
for
post-processing
select
best
among
those
found
through
docking.
Simulation
presented
concisely,
information
provided
organic
can
be
useful
virtual
screening,
itself
structured
accordance
coronavirus
proteins.
