The synthesis of novel pyrazole derivatives (SPDs) and their evaluation for antibacterial potential against Escherichia coli (E. coli), Pseudomonas aeruginosa (P. aeruginosa), Staphylococcus aureus (S. aureus), and Streptococcus pneumoniae (S. pneumoniae) was developed herein. These compounds were obtained via a microwave-assisted eco-friendly multicomponent reaction (MCR) and were characterized for structural confirmation using 1H NMR, 13C NMR, 2D experiments, TOF-MS, and FTIR spectrometry. Antibacterial activity, as measured by minimum inhibitory concentrations (MICs) of SPDs, ranged between 0.212 and 2.50 mg/mL against S. aureus, S. pneumoniae, P. aeruginosa, and E. coli. Compound 4e was the most potent against S. pneumoniae, with an MIC value of 0.0156 mg/mL compared with Amoxicillin’s MIC value of 0.0306 mg/mL. Thus, compound 4e was observed as a potential lead candidate against S. pneumoniae. Further corroboration by molecular docking at the active site of the key penicillin-binding protein (PBP) revealed that the most potent compounds against each organism showed comparable docking scores to those of amoxicillin. In addition, a pharmacokinetics study showed that synthesized SPDs were predicted to be orally bioavailable and non-inhibitors of cytochrome 3A4 and belong to drug classes 4 and 6. Hence, they were suitable for drug development and warrant further studies such as in vitro assays, in silico modeling, DFT studies, and machine learning for drug design.

A novel catalyst of cesium-loaded boron nitride (Cs-BNT) was synthesized by stirring the materials at room temperature and was subsequently characterized by the spectroscopic techniques SEM, SEM-EDX, SEM-Mapping, TEM, Brunauer-Emmett-Teller (BET), DSC-TGA, Fourier transform infrared spectroscopy (FT-IR), and Raman spectrum. Furthermore, the catalyst of CsBN layer theoretically analyzed. The microwave method by Cs-BNT was used to synthesize novel heterocyclic quinoline-bearing dihydropyridines 5a-l and subsequently characterized using FT-IR, 1H NMR, 13C NMR, and mass spectrometry. An efficient, recyclable property of the catalyst was recognized, and it was observed that it could show more than five times efficiency in reusability without significant loss of its catalytic activity. The compound diethyl-6-amino-5-cyano-1-(4-fluorophenyl)-4-(2-methoxyquinolin-3-yl)-1,4-dihydropyridine-2,3-dicarboxylate hit compound revealed EHOMO-ELUMO as 4.00 eV indicating high stability of the molecule. The band structure, geometry, DOS, PDOS and Mulliken population based on DFT studies complemented the experimental results.

Plant extracts play an essential role in bioreducing metal ions and capping the resultant nanomaterials. We report the green synthesis of indole pyrazole-capped cadmium sulfide quantum dots (TRPIDC-CH3CdSQDs) using Moringa oleifera leaf extract and indole pyrazole ligand. Morphological analysis using a high-resolution electron microscope indicated the presence of spherical particles with an average diameter of 4.5 nm. The ultraviolet–visible (UV–Vis) spectroscopy results exhibited a bandgap energy of 2.95 eV, and phytochemical deposition on the TRPIDC-CH3CdSQDs was confirmed by Fourier transform infrared (FTIR). The cytotoxicity analysis was conducted using the 3-(4,5)-dimethylthiahiazo(-z-y1)-3,5-di-phenytetrazoliumromide (MTT) assay on two cancer ((breast (MCF-7) and lung (A549)) cells and a normal human embryonic kidney (HEK293) cell. Low cytotoxic activity was found for TRPIDC-CH3CdSQDs against all three cell types, the highest activity percentage being 63.80% against MCF-7 and TRPIDC-CH3CdSQDs show a dose-dependent increase in cytotoxic activity. Spectroscopic interaction studies were undertaken with human serum albumin using UV–Vis and fluorescence spectroscopy. The interactions between TRPIDC-CH3CdSQDs and human serum albumin were hydrophobic. Using corrected fluorescence data, the Stern–Volmer constant and binding constant were 2.06 × 103 and 2.85 × 103 mol·L−1, respectively. The findings indicate its potential to be used in drug delivery.

In this study, an electrochemical biosensor for the indirect detection of Adenosine triphosphate (ATP) was developed, which was based on the immobilization of the multiwalled carbon nanotubes (MWCNTs) decorated with pyrazole-capped selenium nanoparticles (TRPIDC-CH3 SeNPs) and dual enzyme reaction (hexokinase and glucose oxidase) onto the surface of a bare glassy carbon electrode (GCE) as a working electrode. As confirmed byUltraviolet–visible spectroscopy (UV-Vis), Fourier transform infrared (FTIR) and High-resolution electron microscope (HRTEM), the TRPIDC-CH3 SeNPs successfully green synthesised using Allium sativum cloves and indole pyrazole ligand. The electrochemical study of ATP was performed using cyclic voltammetry (CV) and square wave voltammetry (SWV) techniques on a modified electrode for indirect detection of ATP where the required strong electroactive was [Fe(CN)6]3-/4-. The phosphate buffer solution (PBS; 0.1 M) was used as a supporting electrolyte at pH 7 containing 1 mM K4[Fe(CN)6]/K3[Fe(CN)6] as the redox probe operated at an average potential of 0.23 V. The electrochemical enzymic biosensor showed outstanding sensitivity, good stability, and satisfactory reproducibility with an average RSD of 2.30%. The ATP was quantifiable in spiked tablets with a limit of detection (LOD) of 0.015 mM and a limit of quantification (LOQ) of 0,050 mM.

Novel fluorescent oxo-fluoro quinoline (E)-chalcone derivatives were synthesized using a new Aluminum Strontium Titanium Trioxide (Al-SrTiO3) solid catalyst. The Al-SrTiO3 catalyst was analyzed by spectroscopic techniques like Fourier Transform Infrared (FT-IR), X-Ray Powder Diffraction, absorption, Scanning Electron Microscopy, SEM-Mapping, Scanning Electron Microscopy with Energy Dispersive X-Ray Analysis and Raman spectroscopy. The novel precursors 2-(4-fluorophenoxy)quinoline-3-carbaldehyde derivatives (3a, 3b) were synthesized from 2-chloro-3-formyl quinoline and were subsequently used to synthesize the oxo-fluoro quinoline-based E-chalcones derivatives (5a-x). The chemical structure of 5a-x were investigated by FT-IR, H-1 and C-13-NMR, 2D-NMR and high-resolution mass spectroscopy. Further, molecular docking studies on the hit compound 5t indicated hydrogen bond interaction with Bovine Serum Albumin at amino acids Arginine-194, 198 and 217 with bond lengths of 2.1, 2.2 and 2.2 angstrom, respectively. The calculated Gibbs free energy value was -5.84 kJ mol(-1), while the experimental value of -27.82 kJ mol(-1) was obtained from emission spectroscopy.

The current study focused on the monitoring of pollution loads in the Kalpakkam coastal zone of India in terms of physico-chemical characteristics of sediment. The investigation took place at 12 sampling points around the Kalpakkam coastal zone for one year beginning from 2019. The seasonal change of nutrients in the sediment, such as nitrogen, phosphorus, potassium, total organic carbon, and particles size distribution, was calculated. Throughout the study period, the pH (7.55 to 8.99), EC (0.99 to 4.98 dS/m), nitrogen (21.74 to 58.12 kg/ha), phosphorus (7.5 to 12.9 kg/ha), potassium (218 to 399 kg/ha), total organic carbon (0.11 to 0.88%), and particle size cumulative percent of sediments (from 9.01 to 9.39%) was observed. A number of multivariate statistical techniques were used to examine the changes in sediment quality. The population means were substantially different according to the three-way ANOVA test at the 0.05 level. Principal component analysis and cluster analysis showed a substantial association with all indicators throughout all seasons, implying contamination from both natural and anthropogenic causes. The ecosystem of the Kalpakkam coastal zone has been affected by nutrient contamination.

A simple hydrothermal method is developed for the synthesis of high-quality type II core-shell CdSe/CdTe quantum dots (QDs). The XRD results reveal the formation of mixed phases of CdSe and CdTe with a grain size of 12.6 nm. SEM morphology confirms the uniformly distributed nanoscale CdSe/CdTe with no agglomeration. EDX confirms the elemental presence of Cd, Se, and Te in the compound. TEM results suggest that the size of spherical CdSe/CdTe core-shell QDs is in the range of 8~10 nm. Significant results of the SAED pattern confirm the core and shell components as CdSe and CdTe, respectively. The correlation between the synthesis procedures and the corresponding structures of the core-shell CdSe/CdTe QDs is discussed. The demonstrated monodispersed lattice structure of core-shell CdSe/CdTe QDs has excellent PL emission properties at λemi~585 nm which is suitable for photovoltaic applications. The UV-Vis absorption bands at 455 nm and 560 nm confirm exciton emission due to the type II matrix of CdSe/CdTe QDs.

A new zinc-based boron nitride (Zn-BNT) material was synthesized from boron nitride and zinc acetate in 95% yield. The morphological and spectroscopic properties of Zn-BNT were elucidated by SEM, XRD, BET, DSC-TGA, and FT-IR. Zn-BNT catalyzed the synthesis of benzimidazoles (3a-3h) through a reaction between o-phenyl-enediamine and different aromatic aldehydes under microwave conditions for 15 min. The compounds were purified by silica-gel chromatography. The synthesized compounds were characterized by FT-IR, 1H-NMR, 13C-NMR, and elemental analysis. Zn-BNT was reused eight times with only a 5% loss of catalytic activity. Further-more, 2-(4-fluorophenyl)-1H-benzo[d]imidazole (3f) was selected for a computational study of the IR and NMR spectrum, which matched the experimentally generated spectra. The HOMO-LUMO gap was 4.48, and the Fukui function analysis showed high activity in the reactive sites.

1,5-Bis(4-chlorophenyl)-3-(2-(4-methylpiperazin-1-yl)quinolin-3-yl)pentane-1,5-dione was synthesised and characterised using single-crystal X-ray Crystallography, FT-IR, H-1-NMR, C-13-NMR and UV-Visible spectroscopy. DFT calculations were performed at the B3LYP/6-311++G (d.p) level of theory in the gas phase. Frontier Molecular Orbitals (FMO) yielded HOMO-LUMO energy as: E-HOMO = -6.015 eV, E-LUMO = 2.525 eV and energy gap, similar to E-gap = 3.490 eV. Fukui Function Analysis (FFA) indicated the reactive sites for electrophilic, and nucleophilic attack. The molecule's electrophilic addition site is 4-N in the piperazine group with a value of 0.020. The site for nucleophilic attack is both 13-C and 15-C in the quinoline group with values of 0.02 and 0.031 respectively. The biological activity was elucidated by molecular docking studies that gave a similar to G value for HSA binding of -26.44 kJ mol(-1) which is approximately similar to the experimental value obtained from emission spectral data of -32.15 kJ mol(-1). (C) 2020 Elsevier B.V. All rights reserved.

The conversion of palm oil into biofuels using commercial zirconia (ZrO2) modified sulfuric acid (H2SO4) incorporated with Cr metal has been systematically studied. Sulphated zirconia (ZrO2-SO4) was prepared by dispersing ZrO2 in H2SO4 solution via wet impregnation method. Cr-incorporated sulphated zirconia (Cr/ZrO2-SO4) were prepared hydrothermally through wet impregnation of ZrO2-SO4 and chromium (III) nitrate nonahydrate (Cr(NO3)3 center dot 9H(2)O) solution. The results showed that reduction step with pure hydrogen gas (H-2) over non-calcined catalyst (Cr/ZrO2-SO4 (NC)) resulted in higher activity and selectivity than calcined catalyst (Cr/ZrO2-SO4 (C600)). A maximum acidity test result was obtained on Cr/ZrO2-SO4 (NC) of 2.33 mmol increasing from Cr/ZrO2-SO4 (C600) of 1.32 mmol g(-1). The selectivity of gasoline fraction demonstrated by Cr/ZrO2-SO4 (C600) and Cr/ZrO2-SO4 (NC) was observed to contain 35.85% and 36.51%, respectively.

A simple and efficient procedure for the preparation of boron nitride bound N-propyl triethylenetetramine sulfonic acid (BN-BPTETSA) by the reaction of boron nitride bound N-propyl triethylenetetramine (3-TETANP BN) with chlorosulfonic acid in chloroform is described. The boron nitride (BN) nanomaterial was prepared by first activating BN with nitric acid under reflux for 24h. Thereafter trimethoxy -3-mercaptopropylchloride was added, refluxed for 24 h then an excess of triethylenetetramine was added in anhydrous xylene and the system was refluxed. After filtration and washing of the filter cake with xylene, chlorosulfonic acid was added drop-wise at 0 °C over a period of 3 h. Further filtration yielded a solid cake which was washed with ethanol and air died. The morphological properties of catalyst was characterized by FT-IR, XRD, TEM, SEM, BET and Raman spectroscopy techniques. The preparation of the catalyst is safe and demonstrates high catalytic activity for the synthesis of piperazinyl quinolinyl carbaldehyde derivatives. Furthermore, a small amount of catalyst was used, demonstrated good reusability and may have potential for industrial applications in the future. Copyright © 2018 VBRI Press.

A series of nicotyl-fused indolo-pyrazoles (NFIPs) were synthesized by a one-pot multicomponent reaction of aryl aldehydes, isoniazid, and indole in the presence of zeolite as a catalyst. Structures of all the synthesized compounds were established by IR, H-1-NMR, C-13-NMR, 2D-NMR, TOF-MS, and elemental analysis. The products were obtained in excellent yields and high purity. All 10 compounds were screened for larvicidal and insecticidal properties against Anopheles arabiensis and tested for their lipoxygenase inhibitory activity. Compounds (3-(3-hydroxy-4-methoxyphenyl)-2,3-dihydropyrazolo[4,3-b]indol-1(4H)-yl)(pyridin-4-yl)methanone (4i) and (3-(3-bromo-5-hydroxy-4-methoxyphenyl)-2,3-dihydropyrazolo[4,3-b]indol-1(4H)-yl)(pyridin-4-yl)methanone (4j) displayed highest larvae mortality at a 4 mu g/ml dose in 24 h. Compounds (3-(4-methoxyphenyl)-2,3-dihydropyrazolo[4,3-b]indol-1(4H)-yl)(pyridin-4-yl)methanone (4h) and (3-(3-hydroxy-4-methoxyphenyl)-2,3-dihydropyrazolo[4,3-b]indol-1(4H)-yl)(pyridin-4-yl)methanone (4i) showed a significant knockdown activity after 24 h with 70% mortality. Furthermore, (3-(4-chlorophenyl)-2,3-dihydropyrazolo[4,3-b]indol-1(4H)-yl)(pyridin-4-yl)methanone (4c) and (3-(3-bromo-5-hydroxy-4-methoxyphenyl)-2,3-dihydropyrazolo[4,3-b]indol-1(4H)-yl)(pyridin-4-yl)methanone (4j) displayed promising lipoxygenase inhibitory activity with a mortality of 70% and 60%, respectively.

Ionic liquid 2′,3′-epoxypropyl-N-methyl-2-oxopyrrolidinium salicylate ([EPMpyr][SAL]) IL, bonded iron oxide magnetic nanoparticles (MNP) with zeolite modified nanocomposite (IL/MNP/Zeo) was synthesized. This nanocomposite was characterized by micro and macroscopic techniques, namely, Fourier transform infrared spectroscopy (FTIR), x-ray powder diffraction (XRD), scanning electron microscope (SEM), energy dispersive x-ray spectrometry (EDX), transmission electron microscopy (TEM), thermogravimetry and differential scanning calorimetry (TGA&DSC). These techniques have been used to reveal the overall physical properties including functional groups which are present, crystalline nature, morphology, elemental identifications and thermal stability of the nanocomposite respectively. In this case, ionic liquid (IL) and iron oxide magnetic nanoparticles (MNP) were synthesized and characterized. Both IL and MNPs contributed to enhancing the binding property and thermal stability of the nanocomposite. This novel nanocomposite acts as an excellent catalyst for the reduction of several nitroanilines, namely, 2-nitroaniline, 3-nitroaniline, 4-nitroaniline, Nitrophenyl diamine and dyes (Methylene blue and Allura red). In this investigation, time-dependent UV–vis spectroscopy was used to monitor the reduction reactions. Furthermore, the catalyst was removed after completion of the reaction, using an external magnet; then purified and recycled for further reactions with negligible loss of activity. In addition, these reduction reactions are obtained in an aqueous medium which makes them more economical, eco-friendly and easy to handle. This type of research is very helpful in environmental protection; especially the pollution of natural water resources from industrial wastewater.

A new approach was used for the synthesis of novel fused indolo-pyrazoles (FIPs). Indole, arylhydrazine and benzaldehyde derivatives were used for the [3+2] annulation reaction in one-pot system. The compounds were characterised by H-1 NMR, C-13 NMR, 2D NMR, MS and elemental analysis. The in vitro antifungal activity of the FIPs were evaluated against Candida albicans, Candida utilis, Saccharomyces cerevisiae, Aspergillus flavus and Aspergillus niger. Two FIPs, viz. N-methyl-3-phenyl-2, 3-dihydropyrazolo [3, 4-b] indole-1(4H)-carbothioamide (8 r) and 3-(4-methoxyphenyl)-N-methyl-2,3-dihydropyrazolo[3,4-b]indole-1(4H)-carbothioamide (8 x) displayed good antifungal activity against Saccharomyces cerevisiae with a zone of inhibition diameter of 23 and 20 mm, respectively. They also displayed substantial potency against Saccharomyces cerevisiae with the MIC of 0.18 mu M. All FIPs were screened for larvicidal and insecticidal properties against Anopheles arabiensis of which 12 FIPs produced more than 80 % larvae mortality at a 4 mu g/mL dose in 24 hours whilst 8 FIPs showed a knock-down of mosquitoes within the first 60 minutes of exposure, which was comparable to the positive control Temephos.

In this study we present a simple colorimetric assay that was used to develop a gold nanoparticles (AuNPs) enabled optical sensor. The colorimetric sensor was fabricated using the ligand 3-(p-tolyl)-2,3-dihydropyrazolo[3,4-b]indole-1(4H)-carbothiomide (TRPIDA_CH3) which was synthesized through the multicomponent reaction of toluidine, thio-semi-carbazide and indole. The synthesized ligand was fully characterized by H-1 NMR, C-13 NMR, 2D NMR, TOF-MS and elemental analysis. Spherical gold nanoparticles depicted two well-separated surface plasmon resonance (SPR) peaks that were observed at 520 nm and 645 nm. The addition of Cr (VI) into TRPIDA_CH3-AuNPs solution resulted in a decrease of SPR intensity at 520 nm whilst there was an increase in intensity at 645 nm. ImageJ software was used to measure the CIEL*a*b*/Yxy colour dynamics between the reaction of TRPIDA_CH3-AuNPs and Cr(VI). The chromaticity diagram of gold nanoparticle complex with TRPIDA_CH3 correlated with the colour change as observed from RGB values after addition of different concentration of the chromium standards. Furthermore, recoveries for both tap and river water, after spiked with chromium, ranged from 72 to 101% with a limit of detection and limit of quantification of 0.14 and 0.47 mu M, respectively. Seven interfering ions, viz., Cr, Cu, Fe, Ni, Zn, Pb and Mn were investigated: low detection limits were observed suggesting minimum interference with the desired analyte occurred. This colorimetric assay is simple and demonstrates high selectivity to Cr (VI) over other heavy interfering metal ions that were tested. (C) 2020 Elsevier B.V. All rights reserved.

Novel methyl piperazinyl-quinolinyl alpha-aminophosphonates (MPQ-APs) (4a-4t) were synthesized by a one-pot reaction under microwave conditions, in the presence of a new Pd-SrTiO(3)catalyst. 4a-4t were prepared from the substrates methyl piperazinyl-quinolinyl carbaldehyde, selected aniline derivatives and diethyl phosphite. MPQ-APs were characterized by FT-IR,H-1-NMR,C-13-NMR, 2D-NMR,P-31-NMR and high-resolution mass spectroscopy. The catalyst was prepared by a sequential reaction of Sr (II) nitrate, citric acid and Ti (IV) butoxide followed by reflux in the presence of Pd (II) nitrate. Pd-SrTiO(3)was characterized by FT-IR, P-XRD, SEM, BET, SEM-EDX and Raman spectroscopy techniques. The MPQ-APs were screenedin vitrofor antibacterial activity against four strains of bacteria and three yeast cultures. Compounds 4m and 4r showed good positive results for antimicrobial activity in ciprofloxacin and compounds 4m, 4r and 4f gave positive results for antioxidant activity.

A series of fused quinolinyl and quinolonyl pyrans were synthesized via a one‐pot reaction of quinolinyl and quinolonyl carbaldehydes, malononitrile, and a 1,3‐diketone. The reactions were catalyzed by a new humic acid supported 1‐butyl‐3‐methyl imidazolium thiocyanate ionic liquid under microwave irradiation conditions. Antimicrobial, antioxidant, and toxicity studies displayed various biological activities depending on structure of the pyrans.

Abstract Aim: Hepatocellular carcinoma is one of the leading global epidemics. A medicinal tree, Moringa oleifera (MO), has been part of traditional treatments including cancer therapies. We investigated the apoptosis inducing effects of MO crude aqueous leaf extract (MOE) in human liver hepatocellular carcinoma (HepG2) cells. Methods: HepG2, PBMCs and Hek293 cell viability was evaluated using MTT assay. Oxidative stress and DNA damage was determined using TBARS and comet assays, respectively. Apoptosis was assessed by caspase-9, -3/7 activities and ATP levels (luminometry). Cell cycle, γH2AX, and cleaved PARP-1 were determined (flow cytometry). Protein expression of c-myc, Bax, p-Bcl2, Smac/DIABLO, Hsp70, SRp30a and cleaved PARP-1 was assessed using western blotting. Results: MOE displayed minimal toxicity in PBMCs and Hek293 cells for 24 h. HepG2 cells were exposed to MOE (24 h) and an IC50 (4.479 mg/mL) was determined. MOE significantly increased lipid peroxidation, DNA damage and γH2AX levels. A significant decrease in G1, S and G2-M phase was seen. Significant increase in SRp30a protein expression activated caspase-9. Caspase-9 and -3/7 was significantly increased with significant decrease in ATP levels. Apoptosis was confirmed with significant decrease in c-myc, p-Bcl2 and Hsp70 protein expression and a significant increase in Bax, Smac/DIABLO and PARP-1 cleavage. Conclusion: MOE induces cell-cycle arrest and apoptosis in cancerous HepG2 cells.

Nine novel fused indolo [1,8] naphthyridine derivatives were synthesized using the Povarov reaction, in a one-pot system, and were fully characterized by spectroscopic techniques such as FT-IR, NMR, TOF-MS, and elemental analysis. Furthermore, their antibacterial activities against six bacterial strains were assessed. The results of the bioassay demonstrated that compounds 4a, 4c, and 4i showed good inhibitory effect with a MIC value ranging from 0.04687 to 0.09375 mu M against Bacillus cereus and Staphylococcus aureus. The toxicity of 4a-i, evaluated through mutagenicity test against Salmonella typhimurium TA 98 and TA100 strains, revealed that there was no significant increase in the number of revertant colonies in comparison with the control, sodium azide. [GRAPHICS] .

Nanotechnology, defined as the manipulation of matter on an atomic, molecular, and supramolecular scale, is a revolutionary technology that will enable enormous changes in today's industries and markets while potentially creating whole new industries ranging from sensors to catalysis. Nanotechnology has become a highly energized discipline of science and technology which connects several branches of basic sciences such as materials science, physics, biology, mathematics, and engineering. Nanoscale materials, the foundation of nanoscience and nanotechnology, have created great excitement and expectations over the last few years because they provide a very high surface area and possess chemical and physical properties that are distinct from both the bulk phase and individual molecules. The combination of ionic liquids (ILs) and nanotechnologies gives more attractive and efficient possibilities for further industrially applicable nanomaterials. The excellent physicochemical properties of ILs could help to make new dimensional nanomaterials, and thus it would act as a strengthening and stabilizing agent for nanomaterials. Currently, researchers developing novel nanoparticles, nanocomposites, and nanomaterials are using ILs to increase the thermal and electrochemical stability of the nanoparticles. Using ILs in nanocomposites would involve an interaction of materials and could also help for electron transfer reactions as well. These new materials can be used as electrosensors, catalysts, electronics, and photonics. The advantages of using ILs in nanomaterials are to improve thermal and electrochemical stability, control particle size, increase conductivity, reduce toxicity, and increase reactivity in an eco-friendly way. In essence, ILs can enhance the properties of existing materials, thereby enabling a wider application area for nanotechnology.