We
contributed a new benzimidate chemistry through moisture-insensitive
NiII/NiII-FeIII combo-catalysis for
a simultaneous 2–3 bond-forming gem-diamidation
and amidoindolyzation cascade reaction to construct symmetrical and
unsymmetrical gem-(arylmethylene)amides and indolo(arylmethylene)amides,
using emerging benzimidate synthons. The operational simplicity, mild
nature, generality, and robustness of the strategy were validated
through syntheses of a wide range of new molecules, labile sugar-based
chiral compounds, and pharmaceuticals with high yields under the same
reaction conditions.
Scaffold architecture
in the sectors of biotechnology and drug
discovery research include scaffold hopping and molecular modelling
techniques and helps in searching for potential drug candidates containing
different core structures using computer-based software, which greatly
aids medicinal and pharmaceutical chemistry. Going ahead, the computational
method of scaffold architecture is thought to produce new scaffolds,
and the method is capable of helping search engines toward producing
new scaffolds that are likely to represent potent compounds with high
therapeutic applications, which is a possibility in this case as well.
Here we probate a different interactive design by natural product
hopping, molecular modelling, pharmacophore modelling, modification,
and combination of the phytoconstituents present in different medicinal
plants for developing a pharmacophore-guided good drug candidate for
the variants of SARS-CoV-2 or Covid 19. In the modern era, these approaches
are carried out at every level of development of scaffold queries,
which are increasingly summarized from chemical structures. In this
context, we report on a successfully designed drug-like candidate
having a high-binding-affinity “compound SLP” by understanding
the relationships between the compounds’ pharmacophores, scaffold
functional groups, and biological activities beyond their individual
applications that abide by Lipinski’s rule of five, Ghose rule,
Veber rule etc. The new scaffold generated by altering the core of
the known phyto-compounds holds a good predicted ADMET profile and
is examined with iMODS server to check the molecular dynamics simulation
with normal mode analysis (NMA). The scaffold’s three-dimensional
(3D) structure yields a searchable natural product koenimbine from
a conformer database having good ADMET property and high availability
in spice
Murraya koenigii
leaves.
M. koenigii
leaves are easily available in the market,
and might ensure the immunity, good health, and well-being of people
if affected with any of the variants of Covid 19. The cell viability
studies of koenimbine on murine colorectal carcinoma cell line (CT-26)
showed no toxicity on normal mice lymphocyte cells (MLCs). The anticancer
mechanism of koenimbine was displayed by its enhanced capacity to
produce intercellular reactive oxygen species (ROS) in the colorectal
carcinoma cell line.
Clerodin was isolated from the medicinal plant Clerodendrum
infortunatum, and CSD search showed the first crystal
structure of clerodin by a single-crystal X-ray diffraction study.
We checked its binding potential with target proteins by docking and
conducted network pharmacology analysis, ADMET analysis, in silico
pathway analysis, normal mode analysis (NMA), and cytotoxic activity
studies to evaluate clerodin as a potential anticancer agent. The
cell viability studies of clerodin on the human breast carcinoma cell
line (MCF-7) showed toxicity on MCF-7 cells but no toxicity toward
normal human lymphocyte cells (HLCs). The anticancer mechanism of
clerodin was validated by its enhanced capacity to produce intracellular
reactive oxygen species (ROS) and to lower the reduced glutathione
content in MCF-7 cells.
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