With the rapid development of population and technology, many pollutants are released into the environment. It is very crucial to protect the environment as well as human health. In this work, Iron ...oxide nanoparticles (IONPs) were synthesized by hydrothermal method and loaded into the chitosan salicylamide copper complex (CSC), the final sample was characterized by XRD, UV–Vis, FTIR, and SEM–EDX techniques. From the XRD analysis, the crystal structure was studied and the average particle size of the IONP was measured to be 18.79 nm. The UV–Vis was used to determine the presence of IONP by appearing corresponding intense peaks, it was also used to determine the energy gap value 2.1 eV for the IONP by the Tauc’s relation. FTIR spectrum determines the presence of Fe–O bond by appearing stretching frequencies at 538 cm
−1
and 627 cm
−1
and also confirms the presence of CSC by appearing relative stretching frequencies. The SEM graph has shown spherical morphology and uniform distribution of IONPs. The experimental study of photocatalytic degradation of nitrophenols was repeated within the time interval of 60 min at different light sources (UV-254 nm, UV-365 nm, UV-395 nm, Visible light, and Sunlight), at different pH values (2.5, 7 and 10.5) and different AOP techniques. Here, the AOP techniques are photocatalytic experiments with prepared photocatalyst (PC), photocatalyst combined with Fenton’s reagent (PFC) and, only with Fenton’s reagent (F). It is observed that the photocatalytic degradation of three nitrophenols reached 100% within 30 min under sunlight with PFC at a pH value of 2.5.
In the present study, Graphene Oxide (GO) was prepared by the modified Hummer’s method. Further, different wt% of reduced Graphene Oxide (rGO) decorated TiO
2
(TiO
2
-rGO) nanocomposites were ...synthesized using non-toxic sodium L-ascorbate as a reducing agent. The structure, morphology, optical and chemical composition of the composites were investigated with analytical techniques such as XRD, FESEM, HRTEM, UV –Vis DRS, FTIR, XPS and Raman spectroscopy. The zeta potential study reveals that the surface charge of the materials is negative and the value increases with the increase in the rGO content which proves residual acid groups on rGO and by the decoration of rGO surface with TiO
2
. The photocatalytic activity of the composites was tested for the degradation of nitrophenols Mononitrophenol (MNP), Dinitrophenol (DNP) and Picric Acid (PA) in the presence of the Fenton’s reagent with UV light (wavelengths 254 and 390 nm), visible light and sunlight at different pHs (3,7 and 10). In the presence of Fenton’s reagent, the catalyst TiO
2
-rGO 1% exhibited 100% degradation of nitrophenols in UV light of wavelength 254 nm within 15 min whereas with sunlight the catalysts, TiO
2
-rGO 5% and TiO
2
-rGO 10% exhibited 100% degradation of nitrophenols within 15 min and 18 min, respectively, at pH 3. Thus, the combined catalysts could have much impact on the photocatalytic degradation of water-borne organisms in the future.
Graphical abstract
CeO
2
nanoparticle-loaded chitosan-bocglycine zinc complex was synthesized and characterized by UV–Visible, FT-IR, Powder XRD, and SEM–EDX analysis. From the XRD analysis, the crystal structure was ...studied and the approximate nanoparticle size of the CeO
2
was calculated to be 22 nm. The UV–Visible spectrum has detected the presence of CeO
2
nanoparticles by appearing corresponding intense peaks. The stretching frequency of the Ce-O bond was detected by the FT-IR peak at 720 cm
−1
. The SEM graph showed spherical morphology and uniform distribution of nanoparticles of both pure CeO
2
and CeO
2
nanocomposites. The photocatalytic degradation of picric acid (PA) with a nanocomposite as photocatalyst combined with Fenton’s process was studied under UV light (254/365/395 nm), visible, and sunlight at different pH values (2.5, 7, and 10.5). It is observed that the degradation of PA (pH2.5) under sunlight was very high and reached 100% within 35 min. The experiment was also repeated with pure photocatalyst (CeO
2
-loaded chitosan-bocglycine zinc complex), Fenton’s reagent (Fe
2+
/H
2
O
2
), and combined with both under sunlight at a pH value of 2.5, a time interval of 40 min. The experimental results confirmed that under sunlight the degradation of picric acid (pH2.5) with pure photocatalyst is reached up to 20%, with Fenton’s reagent, it is reached up to 45% but when photocatalyst and Fenton’s reagent both are combined, it is reached up to 100%. It is concluded that the degradation of PA was more efficient under sunlight with a combination of both our prepared photocatalyst and Fenton’s reagent.
A benzofuran-β-alaninamide based chemosensor, 3-(3-((4-methylbenzyl)amino)propanamido)benzofuran-2-carboxamide (BAA), was designed and synthesized for selective detection of Fe3+ ions. The binding ...ability of BAA towards Fe3+ in DMSO/H2O solution (9/1, v/v) has been studied by UV-vis absorption and fluorescence spectroscopy. Interestingly, the probe BAA exhibits an excellent “turn-on” fluorescence enhancement at 424 nm with an excitation wavelength of 290 nm. The quantum yield was determined to be 0.248 for BAA and 0.447 for the iron complex. The limit of detection (LOD) was calculated to be 1.3 μM and 0.067 μM by UV-vis absorption and fluorescence methods respectively. These values are much lower than that of US Environmental Protection Agency guidelines for drinking water (5.37 μM). Job's plot measurement evidenced the 2 : 1 binding stoichiometry for the complex formed between BAA and Fe3+. Moreover, the binding interaction of BAA towards Fe3+ was confirmed by density functional theory (DFT) studies. Finally, the real sample analysis proved that the probe BAA was more suitable for the detection of Fe3+.
The deposition of aggregates of human islet amyloid polypeptide (hIAPP) has been correlated with the death of β-cells in type II diabetes mellitus. The actual molecular mechanism of cell death ...remains largely unknown; however, it has been postulated that the process of aggregation from monomeric hIAPP is closely involved. A possible cause of cellular toxicity may be through the disruption of structural integrity of the cell membrane by IAPP. Herein, a water-soluble curcumin derivative, CurDAc, is used to investigate the mitigation of hIAPP aggregation in the absence and presence of lipid membrane.
Objective:
A sequence of biologically active vanillin acetamides bearing heterocyclic moiety (VHAs) specifically vanillin isoniazid acetamide (VISO), vanillin
-
2
-
pyridine acetamide (V2PR), ...vanillin
-
4
-
pyridine acetamide (V4PR), and vanillin
-
2
-
pyrimidine acetamide (V2PM) are synthesized and methodically characterized by spectroscopic techniques such as Nuclear Magnetic Resonance (
1
H and
13
C NMR), Electrospray Ionization Mass, Fourier Transform Infrared and Ultraviolet-Visible spectroscopy. Further, the VHAs are inspected for
in vitro
biological activities such as anti-inflammatory by protein anti-denaturation, antidiabetic by enzyme inhibition method and the
in vitro
results are linked with the reference drug.
Methods:
To the acetonitrile solution of intermediate TBTU and trimethylamine is added at room temperature. The reaction mixture is stirred for 30 min and then the corresponding amine is added. The reaction mixture is stirred for 4 h and the reaction mixture is extracted with ethyl acetate. The evaporation of the solvent yielded the VHAs. The anti
-
inflammatory activity of VHAs is tested disbursing the Bovine serum albumin denaturation technique. The antidiabetic activity of VHAs is tested using the α-amylase inhibition method.
Results and Discussion:
The designed VHAs were successfully synthesized, well characterized by necessary spectroscopic techniques (
1
H and
13
C NMR), Electrospray Ionization Mass and the structure of the VHAs was very clearly interpreted and discussed. The chemical structure and electronic topographies of VHAs agree with the biological activity distinctions. Hence, thorough analysis has been achieved in the computational methods such as Frontier molecular orbitals, molecular electrostatic potential and Mulliken charge distribution studies using the density functional theory method. The correlation between
in vitro
studies and docking results revealed that structural and electronic properties production an important role in biological activity.
Conclusions:
The VHAs obtainable very well α-amylase inhibitory activity and comparable results were obtained in the molecular docking studies.
•NHP was synthesized and crystallized by the slow evaporation method.•Using spectroscopic and single-crystal XRD investigations, the crystal structure was verified.•In vitro studies exhibited an ...above 80% inhibition of diabetic and inflammatory pathways.•DFT and molecular docking analysis provided insights into interactions with target proteins.
A chiral pyrrolidine-based compound, namely 1-(Tert-Butyl) 2-Methyl (2S, 4R)-4-Hydroxy Pyrrolidine-1,2-Dicarboxylate (NHP), was synthesized and crystallized by the slow evaporation technique. NMR, FT-IR, ESI-MS, UV–visible spectroscopy, and elemental analysis designate the molecule. The molecule crystallized in the orthorhombic space group P212121, identified by X-ray diffraction (XRD). Quantum chemical calculations were performed using DFT at the B3LYP/6–311++G (d,p) level. The DFT-calculated optimal structural parameters and the XRD-derived parameters showed a good correlation. The frequency of NHP is calculated using the DFT method and compared with observed results. The synthesized compound's molecular reactivity was further investigated using Mulliken atomic charges, HOMO-LUMO, and molecular electrostatic potential (MEP). The molecule was tested for molecular docking with bio-enzymes such as α-amylase (1HNY) and cyclooxygenases (1PGG & 4COX). The compound showed 7 hydrogen bonding interactions with 1HNY and 8 hydrogen bonding interactions with 4COX. The DFT investigations strongly support the molecular docking results. The molecule's in-vitro anti-inflammatory and anti-diabetic activity was compared with conventional medication. The NHP showed superior anti-inflammatory activity with protein denaturation technique than the standard diclofenac sodium. The results showed that the molecule outperformed the conventional medication in tests for inflammation.
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•The synthesis and crystal growth of SPPP and CPPP is an easy and efficient method.•The synthesized compounds were characterized and calculated for their optimized structures by DFT.•The SPPP showed ...nine hydrogen bonding interactions with cyclooxygenase-2.•The SPPP showed superior binding energy (−6.82 kcal/mol) with α-amylase.•The DFT studies strongly support the docking results.
Two Pyranopyrazole derivatives, namely, methyl-11-(2-chlorophenyl)-16-methyl-8-(4-methylbenzene)sulfonyl, -14-phenyl-12-oxa-8,14,15-triazatetracyclo8.7.0.02,7.013,17 heptadeca-2(7), 3, 5, 13(17), 15-pentaene-10-carboxylate, C38H37N3S1O5 and butyl‑16-methyl-8-(4-methylbenzene)sulfonyl-11,14-diphenyl-12-oxa-8,14,15-triazatetracyclo8.7.0.02,7.013,17 heptadeca-2(7),3,5, 13(17), 15-pentaene-10-carboxylate, C35 H30 Cl N3 O5 S with phenyl and chlorophenyl substitutions were synthesized successfully, and crystallized by the slow evaporation technique. The pyranopyrazole derivatives were characterized by spectroscopic techniques including UV–visible, FTIR, and mass spectroscopy, and their 3D-structural arrangements were also confirmed by single crystal XRD studies. Both compounds crystallize in the triclinic crystal system with the centrosymmetric space group P-1, which is identified by the X-ray single-crystal structure. These compounds were examined for in vitro and molecular docking studies with the enzymes 1hny, 1pgg, and 4 cox and thus correspond to diabetes and inflammation. The observed results showed better binding energy and inhibition constants for inflammation involving enzymes. The chemical reactivity and electronic arrangement of the compounds have been revealed by DFT studies.
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A benzofuran glycinamide‐based chemosensor, 3‐(2‐(4‐fluorobenzylamino)acetamido)benzofuran‐2‐carboxamide (BGA) was developed and synthesized for the selective and sensitive detection of Fe3+ ions. ...The photophysical properties of the probe BGA were studied using UV–visible light absorption and fluorescence spectrophotometers. The chemosensor BGA showed a marked ‘on–off’ fluorescence response towards Fe3+ ions in the presence of other metal ions in DMSO/H2O solution (9/1, v/v). The very low limits of detection (LOD) were calculated to be 10 nM and 43 nM using UV–visible light absorption and fluorescence spectrophotometers, respectively. Job's plot analysis revealed the formation of a BGA‐Fe3+ complex with a 1:1 binding stoichiometry ratio using UV–visible light spectroscopy. The sensing mechanism was also demonstrated using density functional theory calculation.
➢ Benzofuran glycinamide based Chemosensor (BGA) was developed for the detection of Fe3+ ions. ➢ The sensor showed "on‐off" fluorescence response due to the paramagnetic nature of Fe3+ ions. ➢ The Limit of detection (LOD) for Fe3+ was calculated to be 10 nM and 43 nM using UV‐vis abosorbance and fluorescence spectrophotometer respectively. ➢ 1:1 mode of binding stoichiometry was observed between BGA and Fe3+ by Job's plot.
Two different series of novel β‐ketoamide curcumin analogs enriched in biological activities have been synthesized. The synthesized compounds were screened for their in vitro anti‐diabetic and AGEs ...inhibitory activities and exhibited potent to good anti‐diabetic and AGEs inhibitory activities. The molecular docking study was also performed with the α‐amylase enzyme.
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