It would be of great significance to introduce a new biocompatible Layered Double Hydroxide (LDH) for the efficient remediation of wastewater. Herein, we designed a facile, biocompatible and environmental friendly layered double hydroxide (LDH) of NiFeTi for the very first time by the hydrothermal route. The materialization of NiFeTi LDH was confirmed by FTIR, XRD and Raman studies. BET results revealed the high surface area (106 m2/g) and the morphological studies (FESEM and TEM) portrayed the sheets-like structure of NiFeTi nanoparticles. The material so obtained was employed as an efficient adsorbent for the removal of organic dyes from synthetic waste water. The dye removal study showed >96% efficiency for the removal of methyl orange, congo red, methyl blue and orange G, which revealed the superiority of material for decontamination of waste water. The maximum removal (90%) of dyes was attained within 2 min of initiation of the adsorption process which supported the ultrafast removal efficiency. This ultrafast removal efficiency was attributed to high surface area and large concentration of -OH and CO32− groups present in NiFeTi LDH. In addition, the reusability was also performed up to three cycles with 96, 90 and 88% efficiency for methyl orange. Furthermore, the biocompatibility test on MHS cell lines were also carried which revealed the non-toxic nature of NiFeTi LDH at lower concentration (100% cell viability at 15.6 μg/ml). Overall, we offer a facile surfactant free method for the synthesis of NiFeTi LDH which is efficient for decontamination of anionic dyes from water and also non-toxic.
Coronavirus pandemic has caused a vast number of deaths worldwide. Thus creating an urgent need to develop effective counteragents against novel coronavirus disease (COVID-19). Many antiviral drugs have been repurposed for treatment but implicated minimal recovery, which further advanced the need for clearer insights and innovation to derive effective therapeutics. Strategically, Noscapine, an approved antitussive drug with positive effects on lung linings may show favorable outcomes synergistically with antiviral drugs in trials. Hence, we have theoretically examined the combinatorial drug therapy by culminating the existing experimental results with in silico analyses. We employed the antitussive noscapine in conjugation with antiviral drugs (Chloroquine, Umifenovir, Hydroxychloroquine, Favlplravir and Galidesivir). We found that Noscapine-Hydroxychloroquine (Nos-Hcq) conjugate has strong binding affinity for the main protease (Mpro) of SARS-CoV-2, which performs key biological function in virus infection and progression. Nos-Hcq was analyzed through molecular dynamics simulation. The MD simulation for 100 ns affirmed the stable binding of conjugation unprecedentedly through RMSD and radius of gyration plots along with critical reaction coordinate binding free energy profile. Also, dynamical residue cross-correlation map with principal component analysis depicted the stable binding of Nos-Hcq conjugate to Mpro domains with optimal secondary structure statistics of complex dynamics. Also, we reveal the drugs with stable binding to major domains of Mpro can significantly improve the work profile of reaction coordinates, drug accession and inhibitory regulation of Mpro. The designed combinatorial therapy paves way for further prioritized in vitro and in vivo investigations for drug with robust binding against Mpro of SARS-CoV-2.
This work is generally focused on the synthesis of NiFeTi-layered double hydroxides (LDHs) using a hydrothermal route, which were calcined at various temperatures (varying from 200 to 600 °C). The synthesized materials were physicochemically characterized. Xray diffraction results revealed the loss of the layered structure on calcination resulting in the formation of layered double oxides (LDOs) or mixed metal oxides, which was also supported by Fourier transform infrared studies. Scanning electron microscopy results also show loss of the layered structure and the creation of LDOs on increasing the temperature. These LDOs were tested as the catalysts for the synthesis of biologically significant xanthene, 1,4-dihydropyridine, and polyhydroquinoline derivatives. Among all, NiFeTi LDH calcined at 600 °C proved to be the best catalyst for the synthesis of these derivative compounds under optimized conditions. The advantages obtained were excellent yields in a lesser reaction time. Stability and reusability were also assessed; the catalyst was stable even after five cycles. Furthermore, the memory effect of the obtained NiFeTi CLDH calcined at 600 °C confirms that the material so formed is a calcined state of LDH itself. High catalytic efficiency, easy fabrication, and recycling ability of NiFeTi CLDH calcined at 600 °C make it a potential catalyst for the synthesis of xanthene, 1,4-dihydropyridine, and polyhydroquinoline derivatives.
This
work is mainly focused on the synthesis of an efficient and
reusable heterogeneous Au/NiAlTi layered double hydroxide (LDH) nanocatalyst
and its applications in the preparation of biologically important
xanthene, 1,4-dihydropyridine, polyhydroquinoline, and 4
H
-pyran derivatives. NiAlTi LDH was designed hydrothermally and then
gold was supported over the surface of LDH by using ion-exchange and
NaBH
4
reduction methods. The synthesized nanocatalyst was
physicochemically characterized by X-ray diffractrometry, Fourier-transform
infrared spectroscopy, thermogravimetric analysis, scanning electron
microscopy, and transmission electron microscopy (TEM). The TEM images
confirmed the support of gold nanoparticles over the surface of LDH
with a size distribution of 7–9 nm. The well-characterized
nanocatalyst was tested for the synthesis of biologically important
xanthene, 1,4-dihydropyridine, polyhydroquinoline, and 4
H
-pyran derivatives. The advantages obtained were excellent yields
in a lesser reaction time. Stability and reusability were also accessed;
the catalyst was stable even after five cycles. High catalytic efficiency,
easy fabrication, and recycling ability of Au/NiAlTi LDH make it a
potential catalyst for the synthesis of xanthene, 1,4-dihydropyridine,
polyhydroquinoline, and 4
H
-pyran derivatives.
Antibiotic resistance is not only a global public health threat but also a huge economic burden
to our society that urgently needs to be addressed by improved antibiotics and continuing development
of novel molecules to treat resistant bacterial infections. Nowadays combination therapies offer a competent
approach to counteract antibiotic resistance in bacteria. Better knowledge of mechanisms of antibiotic
resistance has lead to the finding of new alternatives to antibiotic therapy. Hence, in this article,
we report a novel series of indoline derivatives and their computational study as potent antimicrobials.
The present study investigates the indoline based derived library interaction with DNA gyrase B enzyme
to be used as a potential antimicrobial drug. Computational approaches were employed to carry out the
molecular interactions and pharmacological studies. In this study, we have compared indoline with its
derivatives and have found that compound 13 (1m) resulted in the strong binding with the highest score
(-9.02 kcal/mol) in the designed library where indoline showed (-6.43 kcal/mol). Furthermore, molecular
dynamics simulation run also confirmed the strongest interaction of a compound and target protein with
less RMSD and RMSF deviation of the complex. Notably, the compound was also found to possess the
good pharmacological properties and pharmacokinetic properties.
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